(2R,4R)-N-(3-chloro-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide

C23H20ClFN6O3 — CID 134302995

IUPAC(2R,4R)-N-(3-chloro-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide
SMILESCc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1C[C@@H]1C2
InChIInChI=1S/C23H20ClFN6O3/c1-10-18(20(32)22(34)28-23(4-5-23)17-9-26-30-29-17)16-7-11-6-15(11)31(16)19(10)21(33)27-12-2-3-14(25)13(24)8-12/h2-3,8-9,11,15H,4-7H2,1H3,(H,27,33)(H,28,34)(H,26,29,30)/t11-,15-/m1/s1
InChIKeyVBOBNVOCPFMYPA-IAQYHMDHSA-N
MW482.90 g/mol
LogP3.06
Rot. Bonds6

About (2R,4R)-N-(3-chloro-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide

(2R,4R)-N-(3-chloro-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide (PubChem CID 134302995) has the molecular formula C23H20ClFN6O3 and a molecular weight of 482.90 g/mol. Its IUPAC name is (2R,4R)-N-(3-chloro-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide.

Molecular Properties

Compound Name(2R,4R)-N-(3-chloro-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide
PubChem CID134302995
Molecular FormulaC23H20ClFN6O3
Molecular Weight482.90 g/mol
Exact Mass482.13
IUPAC Name(2R,4R)-N-(3-chloro-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide
SMILESCc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1C[C@@H]1C2
InChIInChI=1S/C23H20ClFN6O3/c1-10-18(20(32)22(34)28-23(4-5-23)17-9-26-30-29-17)16-7-11-6-15(11)31(16)19(10)21(33)27-12-2-3-14(25)13(24)8-12/h2-3,8-9,11,15H,4-7H2,1H3,(H,27,33)(H,28,34)(H,26,29,30)/t11-,15-/m1/s1
InChIKeyVBOBNVOCPFMYPA-IAQYHMDHSA-N
XLogP3.06
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.90
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,4R)-N-(3-chloro-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-(3-chloro-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide?
The IUPAC name of (2R,4R)-N-(3-chloro-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide (CID 134302995) is (2R,4R)-N-(3-chloro-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide.
What is the SMILES notation for (2R,4R)-N-(3-chloro-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide?
The canonical SMILES for (2R,4R)-N-(3-chloro-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide is Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1C[C@@H]1C2.
What is the InChIKey of (2R,4R)-N-(3-chloro-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide?
The InChIKey is VBOBNVOCPFMYPA-IAQYHMDHSA-N. The full InChI is InChI=1S/C23H20ClFN6O3/c1-10-18(20(32)22(34)28-23(4-5-23)17-9-26-30-29-17)16-7-11-6-15(11)31(16)19(10)21(33)27-12-2-3-14(25)13(24)8-12/h2-3,8-9,11,15H,4-7H2,1H3,(H,27,33)(H,28,34)(H,26,29,30)/t11-,15-/m1/s1.
What are the key properties of (2R,4R)-N-(3-chloro-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide?
(2R,4R)-N-(3-chloro-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide has a molecular weight of 482.90 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-(3-chloro-4-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide is sourced from PubChem (CID 134302995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).