5-[(4-fluorophenyl)methyl]-N-[(2R,5S)-3-[[(3S)-3-[[4-fluoro-1-(pyrimidin-2-ylmethyl)pyrazole-3-carbonyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),3,8,10-tetraen-5-yl]-1,3,4-oxadiazole-2-carboxamide

C39H30F2N12O6 — CID 130340544

IUPAC5-[(4-fluorophenyl)methyl]-N-[(2R,5S)-3-[[(3S)-3-[[4-fluoro-1-(pyrimidin-2-ylmethyl)pyrazole-3-carbonyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),3,8,10-tetraen-5-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nnc(Cc3ccc(F)cc3)o2)C2=C(CN3C(=O)[C@@H](NC(=O)c4nn(Cc5ncccn5)cc4F)COc4ccccc43)[C@H]2c2nccnc21
InChIInChI=1S/C39H30F2N12O6/c1-51-34-32(44-13-14-45-34)29-22(30(29)33(39(51)57)47-36(55)37-49-48-28(59-37)15-20-7-9-21(40)10-8-20)16-53-25-5-2-3-6-26(25)58-19-24(38(53)56)46-35(54)31-23(41)17-52(50-31)18-27-42-11-4-12-43-27/h2-14,17,24,29,33H,15-16,18-19H2,1H3,(H,46,54)(H,47,55)/t24-,29+,33-/m0/s1
InChIKeyQPZLBBXSODUUGU-BPXGCVMRSA-N
MW800.74 g/mol
LogP2.16
Rot. Bonds10

About 5-[(4-fluorophenyl)methyl]-N-[(2R,5S)-3-[[(3S)-3-[[4-fluoro-1-(pyrimidin-2-ylmethyl)pyrazole-3-carbonyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),3,8,10-tetraen-5-yl]-1,3,4-oxadiazole-2-carboxamide

5-[(4-fluorophenyl)methyl]-N-[(2R,5S)-3-[[(3S)-3-[[4-fluoro-1-(pyrimidin-2-ylmethyl)pyrazole-3-carbonyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),3,8,10-tetraen-5-yl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 130340544) has the molecular formula C39H30F2N12O6 and a molecular weight of 800.74 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-N-[(2R,5S)-3-[[(3S)-3-[[4-fluoro-1-(pyrimidin-2-ylmethyl)pyrazole-3-carbonyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),3,8,10-tetraen-5-yl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-N-[(2R,5S)-3-[[(3S)-3-[[4-fluoro-1-(pyrimidin-2-ylmethyl)pyrazole-3-carbonyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),3,8,10-tetraen-5-yl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID130340544
Molecular FormulaC39H30F2N12O6
Molecular Weight800.74 g/mol
Exact Mass800.24
IUPAC Name5-[(4-fluorophenyl)methyl]-N-[(2R,5S)-3-[[(3S)-3-[[4-fluoro-1-(pyrimidin-2-ylmethyl)pyrazole-3-carbonyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),3,8,10-tetraen-5-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nnc(Cc3ccc(F)cc3)o2)C2=C(CN3C(=O)[C@@H](NC(=O)c4nn(Cc5ncccn5)cc4F)COc4ccccc43)[C@H]2c2nccnc21
InChIInChI=1S/C39H30F2N12O6/c1-51-34-32(44-13-14-45-34)29-22(30(29)33(39(51)57)47-36(55)37-49-48-28(59-37)15-20-7-9-21(40)10-8-20)16-53-25-5-2-3-6-26(25)58-19-24(38(53)56)46-35(54)31-23(41)17-52(50-31)18-27-42-11-4-12-43-27/h2-14,17,24,29,33H,15-16,18-19H2,1H3,(H,46,54)(H,47,55)/t24-,29+,33-/m0/s1
InChIKeyQPZLBBXSODUUGU-BPXGCVMRSA-N
XLogP2.16
TPSA216.35 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.74
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[(4-fluorophenyl)methyl]-N-[(2R,5S)-3-[[(3S)-3-[[4-fluoro-1-(pyrimidin-2-ylmethyl)pyrazole-3-carbonyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),3,8,10-tetraen-5-yl]-1,3,4-oxadiazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-N-[(2R,5S)-3-[[(3S)-3-[[4-fluoro-1-(pyrimidin-2-ylmethyl)pyrazole-3-carbonyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),3,8,10-tetraen-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-N-[(2R,5S)-3-[[(3S)-3-[[4-fluoro-1-(pyrimidin-2-ylmethyl)pyrazole-3-carbonyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),3,8,10-tetraen-5-yl]-1,3,4-oxadiazole-2-carboxamide (CID 130340544) is 5-[(4-fluorophenyl)methyl]-N-[(2R,5S)-3-[[(3S)-3-[[4-fluoro-1-(pyrimidin-2-ylmethyl)pyrazole-3-carbonyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),3,8,10-tetraen-5-yl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-N-[(2R,5S)-3-[[(3S)-3-[[4-fluoro-1-(pyrimidin-2-ylmethyl)pyrazole-3-carbonyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),3,8,10-tetraen-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-N-[(2R,5S)-3-[[(3S)-3-[[4-fluoro-1-(pyrimidin-2-ylmethyl)pyrazole-3-carbonyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),3,8,10-tetraen-5-yl]-1,3,4-oxadiazole-2-carboxamide is CN1C(=O)[C@@H](NC(=O)c2nnc(Cc3ccc(F)cc3)o2)C2=C(CN3C(=O)[C@@H](NC(=O)c4nn(Cc5ncccn5)cc4F)COc4ccccc43)[C@H]2c2nccnc21.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-N-[(2R,5S)-3-[[(3S)-3-[[4-fluoro-1-(pyrimidin-2-ylmethyl)pyrazole-3-carbonyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),3,8,10-tetraen-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is QPZLBBXSODUUGU-BPXGCVMRSA-N. The full InChI is InChI=1S/C39H30F2N12O6/c1-51-34-32(44-13-14-45-34)29-22(30(29)33(39(51)57)47-36(55)37-49-48-28(59-37)15-20-7-9-21(40)10-8-20)16-53-25-5-2-3-6-26(25)58-19-24(38(53)56)46-35(54)31-23(41)17-52(50-31)18-27-42-11-4-12-43-27/h2-14,17,24,29,33H,15-16,18-19H2,1H3,(H,46,54)(H,47,55)/t24-,29+,33-/m0/s1.
What are the key properties of 5-[(4-fluorophenyl)methyl]-N-[(2R,5S)-3-[[(3S)-3-[[4-fluoro-1-(pyrimidin-2-ylmethyl)pyrazole-3-carbonyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),3,8,10-tetraen-5-yl]-1,3,4-oxadiazole-2-carboxamide?
5-[(4-fluorophenyl)methyl]-N-[(2R,5S)-3-[[(3S)-3-[[4-fluoro-1-(pyrimidin-2-ylmethyl)pyrazole-3-carbonyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),3,8,10-tetraen-5-yl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 800.74 g/mol, XLogP of 2.16, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-N-[(2R,5S)-3-[[(3S)-3-[[4-fluoro-1-(pyrimidin-2-ylmethyl)pyrazole-3-carbonyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),3,8,10-tetraen-5-yl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 130340544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).