(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

C32H27F2N3O3 — CID 154502429

IUPAC(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
SMILESCC(C)ON=C(N)c1ccc(CNC(=O)c2ccc3c(c2)[C@@H]2O[C@H]3c3ccc(-c4ccc(F)cc4F)cc32)cc1
InChIInChI=1S/C32H27F2N3O3/c1-17(2)40-37-31(35)19-5-3-18(4-6-19)16-36-32(38)21-8-11-25-27(14-21)30-26-13-20(7-10-24(26)29(25)39-30)23-12-9-22(33)15-28(23)34/h3-15,17,29-30H,16H2,1-2H3,(H2,35,37)(H,36,38)/t29-,30+/m0/s1
InChIKeyOBOYIBYYEVFUHC-XZWHSSHBSA-N
MW539.58 g/mol
LogP6.13
Rot. Bonds7

About (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

(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 (PubChem CID 154502429) has the molecular formula C32H27F2N3O3 and a molecular weight of 539.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154502429
Molecular FormulaC32H27F2N3O3
Molecular Weight539.58 g/mol
Exact Mass539.20
IUPAC Name(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
SMILESCC(C)ON=C(N)c1ccc(CNC(=O)c2ccc3c(c2)[C@@H]2O[C@H]3c3ccc(-c4ccc(F)cc4F)cc32)cc1
InChIInChI=1S/C32H27F2N3O3/c1-17(2)40-37-31(35)19-5-3-18(4-6-19)16-36-32(38)21-8-11-25-27(14-21)30-26-13-20(7-10-24(26)29(25)39-30)23-12-9-22(33)15-28(23)34/h3-15,17,29-30H,16H2,1-2H3,(H2,35,37)(H,36,38)/t29-,30+/m0/s1
InChIKeyOBOYIBYYEVFUHC-XZWHSSHBSA-N
XLogP6.13
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.58
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
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
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-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-[(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
4-(2,4-difluorophenyl)-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 119060880
[2-(benzylcarbamoyl)-4-(2,4-difluorophenyl)phenyl] benzoate
CID 45268314
3-acetyl-4-amino-N-[(4-fluorophenyl)methyl]benzamide
CID 171538005
[2-(benzylcarbamoyl)-4-(2,4-difluorophenyl)phenyl] 4-chlorobenzoate
CID 66548160
3,4-difluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 28558368
(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
3-amino-4-fluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 43436899

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)ON=C(N)c1ccc(CNC(=O)c2ccc3c(c2)[C@@H]2O[C@H]3c3ccc(-c4ccc(F)cc4F)cc32)cc1.
What is the InChIKey of (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?
The InChIKey is OBOYIBYYEVFUHC-XZWHSSHBSA-N. The full InChI is InChI=1S/C32H27F2N3O3/c1-17(2)40-37-31(35)19-5-3-18(4-6-19)16-36-32(38)21-8-11-25-27(14-21)30-26-13-20(7-10-24(26)29(25)39-30)23-12-9-22(33)15-28(23)34/h3-15,17,29-30H,16H2,1-2H3,(H2,35,37)(H,36,38)/t29-,30+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 539.58 g/mol, XLogP of 6.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154502429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).