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

C28H19F2N3O2 — CID 140757644

IUPACN-(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
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2ccc3c(c2)C2OC3c3ccc(-c4ccc(F)cc4F)cc32)cc1
InChIInChI=1S/C28H19F2N3O2/c29-17-5-10-19(24(30)13-17)15-3-8-20-22(11-15)26-23-12-16(4-9-21(23)25(20)35-26)28(34)33-18-6-1-14(2-7-18)27(31)32/h1-13,25-26H,(H3,31,32)(H,33,34)
InChIKeyNNCZWJWYWCPHRS-UHFFFAOYSA-N
MW467.48 g/mol
LogP5.69
Rot. Bonds4

About 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

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 (PubChem CID 140757644) has the molecular formula C28H19F2N3O2 and a molecular weight of 467.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID140757644
Molecular FormulaC28H19F2N3O2
Molecular Weight467.48 g/mol
Exact Mass467.14
IUPAC NameN-(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
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2ccc3c(c2)C2OC3c3ccc(-c4ccc(F)cc4F)cc32)cc1
InChIInChI=1S/C28H19F2N3O2/c29-17-5-10-19(24(30)13-17)15-3-8-20-22(11-15)26-23-12-16(4-9-21(23)25(20)35-26)28(34)33-18-6-1-14(2-7-18)27(31)32/h1-13,25-26H,(H3,31,32)(H,33,34)
InChIKeyNNCZWJWYWCPHRS-UHFFFAOYSA-N
XLogP5.69
TPSA88.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.48
LogP ≤ 55.69
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

(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
(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
6-carbamimidoyl-N-(4-carbamoylphenyl)naphthalene-2-carboxamide
CID 11244460
N-(4-carbamimidoylphenyl)naphthalene-2-carboxamide
CID 151305092
6-carbamimidoyl-N-(4-hydroxyphenyl)naphthalene-2-carboxamide
CID 174421844
(1R,8S)-12-(4-fluorophenyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylic acid
CID 140757442
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
[2-[(4-chlorophenyl)carbamoyl]-4-(2,4-difluorophenyl)phenyl] 4-chlorobenzoate
CID 66547484
N-(4-carbamimidoylphenyl)acetamide;hydrochloride
CID 171776366
1-(4-carbamimidoylphenyl)-3-(4-chlorophenyl)urea
CID 2014
4-carbamimidoyl-N-(3,4-dimethoxyphenyl)benzamide
CID 6452760
N-(4-carbamimidoylphenyl)-2-[2-(3-carbamimidoylphenyl)phenyl]acetamide
CID 87951181

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\N)c1ccc(NC(=O)c2ccc3c(c2)C2OC3c3ccc(-c4ccc(F)cc4F)cc32)cc1.
What is the InChIKey of 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?
The InChIKey is NNCZWJWYWCPHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F2N3O2/c29-17-5-10-19(24(30)13-17)15-3-8-20-22(11-15)26-23-12-16(4-9-21(23)25(20)35-26)28(34)33-18-6-1-14(2-7-18)27(31)32/h1-13,25-26H,(H3,31,32)(H,33,34).
What are the key properties of 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?
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 has a molecular weight of 467.48 g/mol, XLogP of 5.69, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140757644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).