(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

C27H24FN3O — CID 135219087

IUPAC(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
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2ccc3c(c2)C2C[C@H]3c3ccc(C4CC4)cc32)c(F)c1
InChIInChI=1S/C27H24FN3O/c28-25-11-16(26(29)30)3-4-18(25)13-31-27(32)17-6-8-20-22(10-17)24-12-23(20)19-7-5-15(9-21(19)24)14-1-2-14/h3-11,14,23-24H,1-2,12-13H2,(H3,29,30)(H,31,32)/t23-,24?/m0/s1
InChIKeyGTPPOROOQGZOTE-UXMRNZNESA-N
MW425.51 g/mol
LogP4.90
Rot. Bonds5

About (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

(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 (PubChem CID 135219087) has the molecular formula C27H24FN3O and a molecular weight of 425.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135219087
Molecular FormulaC27H24FN3O
Molecular Weight425.51 g/mol
Exact Mass425.19
IUPAC Name(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
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2ccc3c(c2)C2C[C@H]3c3ccc(C4CC4)cc32)c(F)c1
InChIInChI=1S/C27H24FN3O/c28-25-11-16(26(29)30)3-4-18(25)13-31-27(32)17-6-8-20-22(10-17)24-12-23(20)19-7-5-15(9-21(19)24)14-1-2-14/h3-11,14,23-24H,1-2,12-13H2,(H3,29,30)(H,31,32)/t23-,24?/m0/s1
InChIKeyGTPPOROOQGZOTE-UXMRNZNESA-N
XLogP4.90
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.90
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'}

Analyze (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 with MolForge

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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-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-[(2-amino-4-carbamimidoylphenyl)methyl]-3-methylbenzamide
CID 58653927
4-carbamothioyl-N-[(2,4-difluorophenyl)methyl]benzamide
CID 62063820
4-[(3,4-dimethylpyrrolidin-1-yl)methyl]-3-fluorobenzenecarboximidamide
CID 79188251
3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 55130589
N-[(4-carbamothioyl-2-fluorophenyl)methyl]-4-chlorobenzamide
CID 63359465
4-(cyclopentylmethoxymethyl)-3-fluorobenzenecarboximidamide
CID 66321784
3-fluoro-4-[(propylsulfamoylamino)methyl]benzenecarboximidamide
CID 114813290
6-carbamimidoyl-1-[(4-carbamoyl-2-fluorophenyl)methyl]-N-(cyclohexylmethyl)indole-2-carboxamide
CID 146459791
2-[5-carbamimidoyl-2-[[(3-methylbenzoyl)amino]methyl]anilino]acetic acid
CID 11221492
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CID 87769035

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C(\N)c1ccc(CNC(=O)c2ccc3c(c2)C2C[C@H]3c3ccc(C4CC4)cc32)c(F)c1.
What is the InChIKey of (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?
The InChIKey is GTPPOROOQGZOTE-UXMRNZNESA-N. The full InChI is InChI=1S/C27H24FN3O/c28-25-11-16(26(29)30)3-4-18(25)13-31-27(32)17-6-8-20-22(10-17)24-12-23(20)19-7-5-15(9-21(19)24)14-1-2-14/h3-11,14,23-24H,1-2,12-13H2,(H3,29,30)(H,31,32)/t23-,24?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 425.51 g/mol, XLogP of 4.90, 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-fluorophenyl)methyl]-12-cyclopropyltetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide is sourced from PubChem (CID 135219087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).