(13S)-5-[(3-chloro-4-fluorophenyl)methyl]-11-(cyclopropylmethyl)-8-hydroxy-N,13-dimethyl-6,10-dioxo-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-3-carboxamide

C23H23ClFN5O4 — CID 54697409

IUPAC(13S)-5-[(3-chloro-4-fluorophenyl)methyl]-11-(cyclopropylmethyl)-8-hydroxy-N,13-dimethyl-6,10-dioxo-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-3-carboxamide
SMILESCNC(=O)c1nn(Cc2ccc(F)c(Cl)c2)c(=O)c2c(O)c3n(c12)[C@@H](C)CN(CC1CC1)C3=O
InChIInChI=1S/C23H23ClFN5O4/c1-11-8-28(9-12-3-4-12)23(34)19-20(31)16-18(30(11)19)17(21(32)26-2)27-29(22(16)33)10-13-5-6-15(25)14(24)7-13/h5-7,11-12,31H,3-4,8-10H2,1-2H3,(H,26,32)/t11-/m0/s1
InChIKeyLMAWQRGEAUFYKP-NSHDSACASA-N
MW487.92 g/mol
LogP2.53
Rot. Bonds5

About (13S)-5-[(3-chloro-4-fluorophenyl)methyl]-11-(cyclopropylmethyl)-8-hydroxy-N,13-dimethyl-6,10-dioxo-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-3-carboxamide

(13S)-5-[(3-chloro-4-fluorophenyl)methyl]-11-(cyclopropylmethyl)-8-hydroxy-N,13-dimethyl-6,10-dioxo-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-3-carboxamide (PubChem CID 54697409) has the molecular formula C23H23ClFN5O4 and a molecular weight of 487.92 g/mol. Its IUPAC name is (13S)-5-[(3-chloro-4-fluorophenyl)methyl]-11-(cyclopropylmethyl)-8-hydroxy-N,13-dimethyl-6,10-dioxo-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-3-carboxamide.

Molecular Properties

Compound Name(13S)-5-[(3-chloro-4-fluorophenyl)methyl]-11-(cyclopropylmethyl)-8-hydroxy-N,13-dimethyl-6,10-dioxo-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-3-carboxamide
PubChem CID54697409
Molecular FormulaC23H23ClFN5O4
Molecular Weight487.92 g/mol
Exact Mass487.14
IUPAC Name(13S)-5-[(3-chloro-4-fluorophenyl)methyl]-11-(cyclopropylmethyl)-8-hydroxy-N,13-dimethyl-6,10-dioxo-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-3-carboxamide
SMILESCNC(=O)c1nn(Cc2ccc(F)c(Cl)c2)c(=O)c2c(O)c3n(c12)[C@@H](C)CN(CC1CC1)C3=O
InChIInChI=1S/C23H23ClFN5O4/c1-11-8-28(9-12-3-4-12)23(34)19-20(31)16-18(30(11)19)17(21(32)26-2)27-29(22(16)33)10-13-5-6-15(25)14(24)7-13/h5-7,11-12,31H,3-4,8-10H2,1-2H3,(H,26,32)/t11-/m0/s1
InChIKeyLMAWQRGEAUFYKP-NSHDSACASA-N
XLogP2.53
TPSA109.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.92
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (13S)-5-[(3-chloro-4-fluorophenyl)methyl]-11-(cyclopropylmethyl)-8-hydroxy-N,13-dimethyl-6,10-dioxo-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (13S)-5-[(3-chloro-4-fluorophenyl)methyl]-11-(cyclopropylmethyl)-8-hydroxy-N,13-dimethyl-6,10-dioxo-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-3-carboxamide?
The IUPAC name of (13S)-5-[(3-chloro-4-fluorophenyl)methyl]-11-(cyclopropylmethyl)-8-hydroxy-N,13-dimethyl-6,10-dioxo-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-3-carboxamide (CID 54697409) is (13S)-5-[(3-chloro-4-fluorophenyl)methyl]-11-(cyclopropylmethyl)-8-hydroxy-N,13-dimethyl-6,10-dioxo-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-3-carboxamide.
What is the SMILES notation for (13S)-5-[(3-chloro-4-fluorophenyl)methyl]-11-(cyclopropylmethyl)-8-hydroxy-N,13-dimethyl-6,10-dioxo-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-3-carboxamide?
The canonical SMILES for (13S)-5-[(3-chloro-4-fluorophenyl)methyl]-11-(cyclopropylmethyl)-8-hydroxy-N,13-dimethyl-6,10-dioxo-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-3-carboxamide is CNC(=O)c1nn(Cc2ccc(F)c(Cl)c2)c(=O)c2c(O)c3n(c12)[C@@H](C)CN(CC1CC1)C3=O.
What is the InChIKey of (13S)-5-[(3-chloro-4-fluorophenyl)methyl]-11-(cyclopropylmethyl)-8-hydroxy-N,13-dimethyl-6,10-dioxo-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-3-carboxamide?
The InChIKey is LMAWQRGEAUFYKP-NSHDSACASA-N. The full InChI is InChI=1S/C23H23ClFN5O4/c1-11-8-28(9-12-3-4-12)23(34)19-20(31)16-18(30(11)19)17(21(32)26-2)27-29(22(16)33)10-13-5-6-15(25)14(24)7-13/h5-7,11-12,31H,3-4,8-10H2,1-2H3,(H,26,32)/t11-/m0/s1.
What are the key properties of (13S)-5-[(3-chloro-4-fluorophenyl)methyl]-11-(cyclopropylmethyl)-8-hydroxy-N,13-dimethyl-6,10-dioxo-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-3-carboxamide?
(13S)-5-[(3-chloro-4-fluorophenyl)methyl]-11-(cyclopropylmethyl)-8-hydroxy-N,13-dimethyl-6,10-dioxo-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-3-carboxamide has a molecular weight of 487.92 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-5-[(3-chloro-4-fluorophenyl)methyl]-11-(cyclopropylmethyl)-8-hydroxy-N,13-dimethyl-6,10-dioxo-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-3-carboxamide is sourced from PubChem (CID 54697409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).