(8S)-N-[(4-carbamimidoyl-2-methylphenyl)methyl]-12-(2,4-difluorophenyl)tetracyclo[6.6.0.02,7.09,14]tetradeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide

C30H23F2N3O — CID 135219098

IUPAC(8S)-N-[(4-carbamimidoyl-2-methylphenyl)methyl]-12-(2,4-difluorophenyl)tetracyclo[6.6.0.02,7.09,14]tetradeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2ccc3c(c2)C2c4cc(-c5ccc(F)cc5F)ccc4[C@@H]32)c(C)c1
InChIInChI=1S/C30H23F2N3O/c1-15-10-17(29(33)34)2-3-19(15)14-35-30(36)18-5-8-23-25(12-18)28-24-11-16(4-7-22(24)27(23)28)21-9-6-20(31)13-26(21)32/h2-13,27-28H,14H2,1H3,(H3,33,34)(H,35,36)/t27-,28?/m0/s1
InChIKeyMJLANLUUJOUTSD-MBMZGMDYSA-N
MW479.53 g/mol
LogP5.75
Rot. Bonds5

About (8S)-N-[(4-carbamimidoyl-2-methylphenyl)methyl]-12-(2,4-difluorophenyl)tetracyclo[6.6.0.02,7.09,14]tetradeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide

(8S)-N-[(4-carbamimidoyl-2-methylphenyl)methyl]-12-(2,4-difluorophenyl)tetracyclo[6.6.0.02,7.09,14]tetradeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide (PubChem CID 135219098) has the molecular formula C30H23F2N3O and a molecular weight of 479.53 g/mol. Its IUPAC name is (8S)-N-[(4-carbamimidoyl-2-methylphenyl)methyl]-12-(2,4-difluorophenyl)tetracyclo[6.6.0.02,7.09,14]tetradeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide.

Molecular Properties

Compound Name(8S)-N-[(4-carbamimidoyl-2-methylphenyl)methyl]-12-(2,4-difluorophenyl)tetracyclo[6.6.0.02,7.09,14]tetradeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide
PubChem CID135219098
Molecular FormulaC30H23F2N3O
Molecular Weight479.53 g/mol
Exact Mass479.18
IUPAC Name(8S)-N-[(4-carbamimidoyl-2-methylphenyl)methyl]-12-(2,4-difluorophenyl)tetracyclo[6.6.0.02,7.09,14]tetradeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2ccc3c(c2)C2c4cc(-c5ccc(F)cc5F)ccc4[C@@H]32)c(C)c1
InChIInChI=1S/C30H23F2N3O/c1-15-10-17(29(33)34)2-3-19(15)14-35-30(36)18-5-8-23-25(12-18)28-24-11-16(4-7-22(24)27(23)28)21-9-6-20(31)13-26(21)32/h2-13,27-28H,14H2,1H3,(H3,33,34)(H,35,36)/t27-,28?/m0/s1
InChIKeyMJLANLUUJOUTSD-MBMZGMDYSA-N
XLogP5.75
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.53
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8S)-N-[(4-carbamimidoyl-2-methylphenyl)methyl]-12-(2,4-difluorophenyl)tetracyclo[6.6.0.02,7.09,14]tetradeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide?
The IUPAC name of (8S)-N-[(4-carbamimidoyl-2-methylphenyl)methyl]-12-(2,4-difluorophenyl)tetracyclo[6.6.0.02,7.09,14]tetradeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide (CID 135219098) is (8S)-N-[(4-carbamimidoyl-2-methylphenyl)methyl]-12-(2,4-difluorophenyl)tetracyclo[6.6.0.02,7.09,14]tetradeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide.
What is the SMILES notation for (8S)-N-[(4-carbamimidoyl-2-methylphenyl)methyl]-12-(2,4-difluorophenyl)tetracyclo[6.6.0.02,7.09,14]tetradeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide?
The canonical SMILES for (8S)-N-[(4-carbamimidoyl-2-methylphenyl)methyl]-12-(2,4-difluorophenyl)tetracyclo[6.6.0.02,7.09,14]tetradeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)c2ccc3c(c2)C2c4cc(-c5ccc(F)cc5F)ccc4[C@@H]32)c(C)c1.
What is the InChIKey of (8S)-N-[(4-carbamimidoyl-2-methylphenyl)methyl]-12-(2,4-difluorophenyl)tetracyclo[6.6.0.02,7.09,14]tetradeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide?
The InChIKey is MJLANLUUJOUTSD-MBMZGMDYSA-N. The full InChI is InChI=1S/C30H23F2N3O/c1-15-10-17(29(33)34)2-3-19(15)14-35-30(36)18-5-8-23-25(12-18)28-24-11-16(4-7-22(24)27(23)28)21-9-6-20(31)13-26(21)32/h2-13,27-28H,14H2,1H3,(H3,33,34)(H,35,36)/t27-,28?/m0/s1.
What are the key properties of (8S)-N-[(4-carbamimidoyl-2-methylphenyl)methyl]-12-(2,4-difluorophenyl)tetracyclo[6.6.0.02,7.09,14]tetradeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide?
(8S)-N-[(4-carbamimidoyl-2-methylphenyl)methyl]-12-(2,4-difluorophenyl)tetracyclo[6.6.0.02,7.09,14]tetradeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide has a molecular weight of 479.53 g/mol, XLogP of 5.75, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[(4-carbamimidoyl-2-methylphenyl)methyl]-12-(2,4-difluorophenyl)tetracyclo[6.6.0.02,7.09,14]tetradeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide is sourced from PubChem (CID 135219098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).