N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]-3-methylimidazole-4-carboxamide

C27H34FN5O — CID 90806135

IUPACN-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]-3-methylimidazole-4-carboxamide
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(CCC)NC(=O)c1cncn1C
InChIInChI=1S/C27H34FN5O/c1-4-5-23(32-26(34)25-16-30-17-33(25)3)12-19-6-7-20-13-24(18(15-29)14-27(19,20)2)31-22-10-8-21(28)9-11-22/h8-11,13,15-19,23,29H,4-7,12,14H2,1-3H3,(H,32,34)/b29-15+,31-24+
InChIKeySNOUEVLISXKOKF-LMCYSOROSA-N
MW463.60 g/mol
LogP5.63
Rot. Bonds8

About N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]-3-methylimidazole-4-carboxamide

N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]-3-methylimidazole-4-carboxamide (PubChem CID 90806135) has the molecular formula C27H34FN5O and a molecular weight of 463.60 g/mol. Its IUPAC name is N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]-3-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]-3-methylimidazole-4-carboxamide
PubChem CID90806135
Molecular FormulaC27H34FN5O
Molecular Weight463.60 g/mol
Exact Mass463.27
IUPAC NameN-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]-3-methylimidazole-4-carboxamide
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(CCC)NC(=O)c1cncn1C
InChIInChI=1S/C27H34FN5O/c1-4-5-23(32-26(34)25-16-30-17-33(25)3)12-19-6-7-20-13-24(18(15-29)14-27(19,20)2)31-22-10-8-21(28)9-11-22/h8-11,13,15-19,23,29H,4-7,12,14H2,1-3H3,(H,32,34)/b29-15+,31-24+
InChIKeySNOUEVLISXKOKF-LMCYSOROSA-N
XLogP5.63
TPSA83.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]-3-methylimidazole-4-carboxamide?
The IUPAC name of N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]-3-methylimidazole-4-carboxamide (CID 90806135) is N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]-3-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]-3-methylimidazole-4-carboxamide?
The canonical SMILES for N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]-3-methylimidazole-4-carboxamide is [H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(CCC)NC(=O)c1cncn1C.
What is the InChIKey of N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]-3-methylimidazole-4-carboxamide?
The InChIKey is SNOUEVLISXKOKF-LMCYSOROSA-N. The full InChI is InChI=1S/C27H34FN5O/c1-4-5-23(32-26(34)25-16-30-17-33(25)3)12-19-6-7-20-13-24(18(15-29)14-27(19,20)2)31-22-10-8-21(28)9-11-22/h8-11,13,15-19,23,29H,4-7,12,14H2,1-3H3,(H,32,34)/b29-15+,31-24+.
What are the key properties of N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]-3-methylimidazole-4-carboxamide?
N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]-3-methylimidazole-4-carboxamide has a molecular weight of 463.60 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 90806135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).