(2R,5S)-5-amino-7-methyl-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one;1-benzyl-4-fluoro-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide;bis(1-benzyl-4-fluoro-N-[(2R,5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide);1-benzyl-4-fluoropyrazole-3-carboxylic acid

C88H82F4N20O9 — CID 162246280

IUPAC(2R,5S)-5-amino-7-methyl-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one;1-benzyl-4-fluoro-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide;bis(1-benzyl-4-fluoro-N-[(2R,5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide);1-benzyl-4-fluoropyrazole-3-carboxylic acid
SMILESCN1C(=O)[C@@H](N)C2C[C@H]2c2cccnc21.CN1C(=O)[C@@H](NC(=O)c2nn(Cc3ccccc3)cc2F)C2C[C@H]2c2cccnc21.CN1C(=O)[C@@H](NC(=O)c2nn(Cc3ccccc3)cc2F)C2C[C@H]2c2cccnc21.CN1C(=O)[C@H](NC(=O)c2nn(Cc3ccccc3)cc2F)[C@@H]2C[C@@H]2c2cccnc21.O=C(O)c1nn(Cc2ccccc2)cc1F
InChIInChI=1S/3C22H20FN5O2.C11H9FN2O2.C11H13N3O/c3*1-27-20-14(8-5-9-24-20)15-10-16(15)18(22(27)30)25-21(29)19-17(23)12-28(26-19)11-13-6-3-2-4-7-13;12-9-7-14(13-10(9)11(15)16)6-8-4-2-1-3-5-8;1-14-10-6(3-2-4-13-10)7-5-8(7)9(12)11(14)15/h3*2-9,12,15-16,18H,10-11H2,1H3,(H,25,29);1-5,7H,6H2,(H,15,16);2-4,7-9H,5,12H2,1H3/t2*15-,16?,18-;15-,16-,18-;;7-,8?,9-/m001.0/s1
InChIKeyZXJIVWBKQHUDFC-VIWGMYIESA-N
MW1639.75 g/mol
LogP9.29
Rot. Bonds15

About (2R,5S)-5-amino-7-methyl-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one;1-benzyl-4-fluoro-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide;bis(1-benzyl-4-fluoro-N-[(2R,5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide);1-benzyl-4-fluoropyrazole-3-carboxylic acid

(2R,5S)-5-amino-7-methyl-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one;1-benzyl-4-fluoro-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide;bis(1-benzyl-4-fluoro-N-[(2R,5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide);1-benzyl-4-fluoropyrazole-3-carboxylic acid (PubChem CID 162246280) has the molecular formula C88H82F4N20O9 and a molecular weight of 1639.75 g/mol. Its IUPAC name is (2R,5S)-5-amino-7-methyl-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one;1-benzyl-4-fluoro-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide;bis(1-benzyl-4-fluoro-N-[(2R,5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide);1-benzyl-4-fluoropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-amino-7-methyl-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one;1-benzyl-4-fluoro-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide;bis(1-benzyl-4-fluoro-N-[(2R,5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide);1-benzyl-4-fluoropyrazole-3-carboxylic acid
PubChem CID162246280
Molecular FormulaC88H82F4N20O9
Molecular Weight1639.75 g/mol
Exact Mass1638.65
IUPAC Name(2R,5S)-5-amino-7-methyl-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one;1-benzyl-4-fluoro-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide;bis(1-benzyl-4-fluoro-N-[(2R,5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide);1-benzyl-4-fluoropyrazole-3-carboxylic acid
SMILESCN1C(=O)[C@@H](N)C2C[C@H]2c2cccnc21.CN1C(=O)[C@@H](NC(=O)c2nn(Cc3ccccc3)cc2F)C2C[C@H]2c2cccnc21.CN1C(=O)[C@@H](NC(=O)c2nn(Cc3ccccc3)cc2F)C2C[C@H]2c2cccnc21.CN1C(=O)[C@H](NC(=O)c2nn(Cc3ccccc3)cc2F)[C@@H]2C[C@@H]2c2cccnc21.O=C(O)c1nn(Cc2ccccc2)cc1F
InChIInChI=1S/3C22H20FN5O2.C11H9FN2O2.C11H13N3O/c3*1-27-20-14(8-5-9-24-20)15-10-16(15)18(22(27)30)25-21(29)19-17(23)12-28(26-19)11-13-6-3-2-4-7-13;12-9-7-14(13-10(9)11(15)16)6-8-4-2-1-3-5-8;1-14-10-6(3-2-4-13-10)7-5-8(7)9(12)11(14)15/h3*2-9,12,15-16,18H,10-11H2,1H3,(H,25,29);1-5,7H,6H2,(H,15,16);2-4,7-9H,5,12H2,1H3/t2*15-,16?,18-;15-,16-,18-;;7-,8?,9-/m001.0/s1
InChIKeyZXJIVWBKQHUDFC-VIWGMYIESA-N
XLogP9.29
TPSA354.70 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001639.75
LogP ≤ 59.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Analyze (2R,5S)-5-amino-7-methyl-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one;1-benzyl-4-fluoro-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide;bis(1-benzyl-4-fluoro-N-[(2R,5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide);1-benzyl-4-fluoropyrazole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-amino-7-methyl-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one;1-benzyl-4-fluoro-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide;bis(1-benzyl-4-fluoro-N-[(2R,5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide);1-benzyl-4-fluoropyrazole-3-carboxylic acid?
The IUPAC name of (2R,5S)-5-amino-7-methyl-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one;1-benzyl-4-fluoro-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide;bis(1-benzyl-4-fluoro-N-[(2R,5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide);1-benzyl-4-fluoropyrazole-3-carboxylic acid (CID 162246280) is (2R,5S)-5-amino-7-methyl-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one;1-benzyl-4-fluoro-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide;bis(1-benzyl-4-fluoro-N-[(2R,5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide);1-benzyl-4-fluoropyrazole-3-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-amino-7-methyl-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one;1-benzyl-4-fluoro-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide;bis(1-benzyl-4-fluoro-N-[(2R,5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide);1-benzyl-4-fluoropyrazole-3-carboxylic acid?
The canonical SMILES for (2R,5S)-5-amino-7-methyl-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one;1-benzyl-4-fluoro-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide;bis(1-benzyl-4-fluoro-N-[(2R,5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide);1-benzyl-4-fluoropyrazole-3-carboxylic acid is CN1C(=O)[C@@H](N)C2C[C@H]2c2cccnc21.CN1C(=O)[C@@H](NC(=O)c2nn(Cc3ccccc3)cc2F)C2C[C@H]2c2cccnc21.CN1C(=O)[C@@H](NC(=O)c2nn(Cc3ccccc3)cc2F)C2C[C@H]2c2cccnc21.CN1C(=O)[C@H](NC(=O)c2nn(Cc3ccccc3)cc2F)[C@@H]2C[C@@H]2c2cccnc21.O=C(O)c1nn(Cc2ccccc2)cc1F.
What is the InChIKey of (2R,5S)-5-amino-7-methyl-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one;1-benzyl-4-fluoro-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide;bis(1-benzyl-4-fluoro-N-[(2R,5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide);1-benzyl-4-fluoropyrazole-3-carboxylic acid?
The InChIKey is ZXJIVWBKQHUDFC-VIWGMYIESA-N. The full InChI is InChI=1S/3C22H20FN5O2.C11H9FN2O2.C11H13N3O/c3*1-27-20-14(8-5-9-24-20)15-10-16(15)18(22(27)30)25-21(29)19-17(23)12-28(26-19)11-13-6-3-2-4-7-13;12-9-7-14(13-10(9)11(15)16)6-8-4-2-1-3-5-8;1-14-10-6(3-2-4-13-10)7-5-8(7)9(12)11(14)15/h3*2-9,12,15-16,18H,10-11H2,1H3,(H,25,29);1-5,7H,6H2,(H,15,16);2-4,7-9H,5,12H2,1H3/t2*15-,16?,18-;15-,16-,18-;;7-,8?,9-/m001.0/s1.
What are the key properties of (2R,5S)-5-amino-7-methyl-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one;1-benzyl-4-fluoro-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide;bis(1-benzyl-4-fluoro-N-[(2R,5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide);1-benzyl-4-fluoropyrazole-3-carboxylic acid?
(2R,5S)-5-amino-7-methyl-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one;1-benzyl-4-fluoro-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide;bis(1-benzyl-4-fluoro-N-[(2R,5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide);1-benzyl-4-fluoropyrazole-3-carboxylic acid has a molecular weight of 1639.75 g/mol, XLogP of 9.29, 15 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-amino-7-methyl-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one;1-benzyl-4-fluoro-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide;bis(1-benzyl-4-fluoro-N-[(2R,5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide);1-benzyl-4-fluoropyrazole-3-carboxylic acid is sourced from PubChem (CID 162246280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).