N-[[5-[8-fluoro-5-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3-dihydro-1H-2-benzazepin-7-yl]-3-pyridinyl]methyl]-1-phenylmethanamine

C35H30FN5S — CID 145036112

IUPACN-[[5-[8-fluoro-5-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3-dihydro-1H-2-benzazepin-7-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
SMILESCc1ccc(-c2cccc3[nH]c(C4=CCNCc5cc(F)c(-c6cncc(CNCc7ccccc7)c6)cc54)nc23)s1
InChIInChI=1S/C35H30FN5S/c1-22-10-11-33(42-22)28-8-5-9-32-34(28)41-35(40-32)27-12-13-37-20-26-15-31(36)30(16-29(26)27)25-14-24(19-39-21-25)18-38-17-23-6-3-2-4-7-23/h2-12,14-16,19,21,37-38H,13,17-18,20H2,1H3,(H,40,41)
InChIKeyRSFOZRWVJOVNFB-UHFFFAOYSA-N
MW571.73 g/mol
LogP7.63
Rot. Bonds7

About N-[[5-[8-fluoro-5-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3-dihydro-1H-2-benzazepin-7-yl]-3-pyridinyl]methyl]-1-phenylmethanamine

N-[[5-[8-fluoro-5-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3-dihydro-1H-2-benzazepin-7-yl]-3-pyridinyl]methyl]-1-phenylmethanamine (PubChem CID 145036112) has the molecular formula C35H30FN5S and a molecular weight of 571.73 g/mol. Its IUPAC name is N-[[5-[8-fluoro-5-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3-dihydro-1H-2-benzazepin-7-yl]-3-pyridinyl]methyl]-1-phenylmethanamine.

Molecular Properties

Compound NameN-[[5-[8-fluoro-5-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3-dihydro-1H-2-benzazepin-7-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
PubChem CID145036112
Molecular FormulaC35H30FN5S
Molecular Weight571.73 g/mol
Exact Mass571.22
IUPAC NameN-[[5-[8-fluoro-5-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3-dihydro-1H-2-benzazepin-7-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
SMILESCc1ccc(-c2cccc3[nH]c(C4=CCNCc5cc(F)c(-c6cncc(CNCc7ccccc7)c6)cc54)nc23)s1
InChIInChI=1S/C35H30FN5S/c1-22-10-11-33(42-22)28-8-5-9-32-34(28)41-35(40-32)27-12-13-37-20-26-15-31(36)30(16-29(26)27)25-14-24(19-39-21-25)18-38-17-23-6-3-2-4-7-23/h2-12,14-16,19,21,37-38H,13,17-18,20H2,1H3,(H,40,41)
InChIKeyRSFOZRWVJOVNFB-UHFFFAOYSA-N
XLogP7.63
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.73
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[5-[8-fluoro-5-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3-dihydro-1H-2-benzazepin-7-yl]-3-pyridinyl]methyl]-1-phenylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[8-fluoro-5-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3-dihydro-1H-2-benzazepin-7-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
The IUPAC name of N-[[5-[8-fluoro-5-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3-dihydro-1H-2-benzazepin-7-yl]-3-pyridinyl]methyl]-1-phenylmethanamine (CID 145036112) is N-[[5-[8-fluoro-5-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3-dihydro-1H-2-benzazepin-7-yl]-3-pyridinyl]methyl]-1-phenylmethanamine.
What is the SMILES notation for N-[[5-[8-fluoro-5-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3-dihydro-1H-2-benzazepin-7-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
The canonical SMILES for N-[[5-[8-fluoro-5-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3-dihydro-1H-2-benzazepin-7-yl]-3-pyridinyl]methyl]-1-phenylmethanamine is Cc1ccc(-c2cccc3[nH]c(C4=CCNCc5cc(F)c(-c6cncc(CNCc7ccccc7)c6)cc54)nc23)s1.
What is the InChIKey of N-[[5-[8-fluoro-5-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3-dihydro-1H-2-benzazepin-7-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
The InChIKey is RSFOZRWVJOVNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30FN5S/c1-22-10-11-33(42-22)28-8-5-9-32-34(28)41-35(40-32)27-12-13-37-20-26-15-31(36)30(16-29(26)27)25-14-24(19-39-21-25)18-38-17-23-6-3-2-4-7-23/h2-12,14-16,19,21,37-38H,13,17-18,20H2,1H3,(H,40,41).
What are the key properties of N-[[5-[8-fluoro-5-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3-dihydro-1H-2-benzazepin-7-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
N-[[5-[8-fluoro-5-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3-dihydro-1H-2-benzazepin-7-yl]-3-pyridinyl]methyl]-1-phenylmethanamine has a molecular weight of 571.73 g/mol, XLogP of 7.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[8-fluoro-5-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3-dihydro-1H-2-benzazepin-7-yl]-3-pyridinyl]methyl]-1-phenylmethanamine is sourced from PubChem (CID 145036112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).