N-[(4-carbamimidoyl-2-methylphenyl)methyl]-12-(2,4-difluorophenyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide

C30H23F2N3O2 — CID 140757466

IUPACN-[(4-carbamimidoyl-2-methylphenyl)methyl]-12-(2,4-difluorophenyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2ccc3c(c2)C2OC3c3ccc(-c4ccc(F)cc4F)cc32)c(C)c1
InChIInChI=1S/C30H23F2N3O2/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)37-28)21-9-6-20(31)13-26(21)32/h2-13,27-28H,14H2,1H3,(H3,33,34)(H,35,36)
InChIKeyWACSXFFOGDZEBB-UHFFFAOYSA-N
MW495.53 g/mol
LogP5.68
Rot. Bonds5

About N-[(4-carbamimidoyl-2-methylphenyl)methyl]-12-(2,4-difluorophenyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide

N-[(4-carbamimidoyl-2-methylphenyl)methyl]-12-(2,4-difluorophenyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide (PubChem CID 140757466) has the molecular formula C30H23F2N3O2 and a molecular weight of 495.53 g/mol. Its IUPAC name is N-[(4-carbamimidoyl-2-methylphenyl)methyl]-12-(2,4-difluorophenyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide.

Molecular Properties

Compound NameN-[(4-carbamimidoyl-2-methylphenyl)methyl]-12-(2,4-difluorophenyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide
PubChem CID140757466
Molecular FormulaC30H23F2N3O2
Molecular Weight495.53 g/mol
Exact Mass495.18
IUPAC NameN-[(4-carbamimidoyl-2-methylphenyl)methyl]-12-(2,4-difluorophenyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2ccc3c(c2)C2OC3c3ccc(-c4ccc(F)cc4F)cc32)c(C)c1
InChIInChI=1S/C30H23F2N3O2/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)37-28)21-9-6-20(31)13-26(21)32/h2-13,27-28H,14H2,1H3,(H3,33,34)(H,35,36)
InChIKeyWACSXFFOGDZEBB-UHFFFAOYSA-N
XLogP5.68
TPSA88.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.53
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
N-(4-carbamimidoylphenyl)-12-(2,4-difluorophenyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide
CID 140757644
(1R,8S)-12-(2,4-difluorophenyl)-N-[[4-(N'-propan-2-yloxycarbamimidoyl)phenyl]methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide
CID 154502429
N-[(4-carbamimidoylphenyl)methyl]-12-propan-2-yl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide
CID 140757507
(8S)-N-[(4-carbamimidoyl-2-fluorophenyl)methyl]-12-cyclopropyltetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide
CID 135219087
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-11-(5-chloro-2-fluorophenyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-12-(5-chloro-2-fluorophenyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide
CID 159343923
N-[[4-carbamimidoyl-2-[2-(methanesulfonamido)ethoxy]phenyl]methyl]-4-fluoro-3-methylbenzamide
CID 11662561
N-[(2-amino-4-carbamimidoylphenyl)methyl]-3-methylbenzamide
CID 58653927
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-11-(5-fluoro-2-propan-2-yloxy-4-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-12-(5-fluoro-2-propan-2-yloxy-4-pyridinyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide
CID 159370366
N-[(6-amino-4-ethoxy-2-methyl-3-pyridinyl)methyl]-3-[5-(2,4-difluorophenyl)-2-methylphenyl]-1-oxo-2,3-dihydroisoindole-5-carboxamide
CID 135219191
4-[(2-bromo-5-fluorophenoxy)methyl]-3-methylbenzenecarboximidamide
CID 114483819
2-[5-carbamimidoyl-2-[[(3-methylbenzoyl)amino]methyl]anilino]acetic acid
CID 11221492

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoyl-2-methylphenyl)methyl]-12-(2,4-difluorophenyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide?
The IUPAC name of N-[(4-carbamimidoyl-2-methylphenyl)methyl]-12-(2,4-difluorophenyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide (CID 140757466) is N-[(4-carbamimidoyl-2-methylphenyl)methyl]-12-(2,4-difluorophenyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide.
What is the SMILES notation for N-[(4-carbamimidoyl-2-methylphenyl)methyl]-12-(2,4-difluorophenyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide?
The canonical SMILES for N-[(4-carbamimidoyl-2-methylphenyl)methyl]-12-(2,4-difluorophenyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)c2ccc3c(c2)C2OC3c3ccc(-c4ccc(F)cc4F)cc32)c(C)c1.
What is the InChIKey of N-[(4-carbamimidoyl-2-methylphenyl)methyl]-12-(2,4-difluorophenyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide?
The InChIKey is WACSXFFOGDZEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F2N3O2/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)37-28)21-9-6-20(31)13-26(21)32/h2-13,27-28H,14H2,1H3,(H3,33,34)(H,35,36).
What are the key properties of N-[(4-carbamimidoyl-2-methylphenyl)methyl]-12-(2,4-difluorophenyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide?
N-[(4-carbamimidoyl-2-methylphenyl)methyl]-12-(2,4-difluorophenyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide has a molecular weight of 495.53 g/mol, XLogP of 5.68, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoyl-2-methylphenyl)methyl]-12-(2,4-difluorophenyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide is sourced from PubChem (CID 140757466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).