4-[2-[(3-fluoropyridin-1-ium-1-yl)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine

C33H34FN6O+ — CID 91563607

IUPAC4-[2-[(3-fluoropyridin-1-ium-1-yl)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(c3nc(C[n+]5cccc(F)c5)nc5c3CC(C)(C)CC5)CCO4)cc2[nH]1
InChIInChI=1S/C33H34FN6O/c1-21-35-28-8-6-23(16-29(28)36-21)22-7-9-30-24(15-22)18-40(13-14-41-30)32-26-17-33(2,3)11-10-27(26)37-31(38-32)20-39-12-4-5-25(34)19-39/h4-9,12,15-16,19H,10-11,13-14,17-18,20H2,1-3H3,(H,35,36)/q+1
InChIKeyVFZZWADOQBJGQZ-UHFFFAOYSA-N
MW549.67 g/mol
LogP5.72
Rot. Bonds4

About 4-[2-[(3-fluoropyridin-1-ium-1-yl)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine

4-[2-[(3-fluoropyridin-1-ium-1-yl)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 91563607) has the molecular formula C33H34FN6O+ and a molecular weight of 549.67 g/mol. Its IUPAC name is 4-[2-[(3-fluoropyridin-1-ium-1-yl)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-[2-[(3-fluoropyridin-1-ium-1-yl)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID91563607
Molecular FormulaC33H34FN6O+
Molecular Weight549.67 g/mol
Exact Mass549.28
IUPAC Name4-[2-[(3-fluoropyridin-1-ium-1-yl)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(c3nc(C[n+]5cccc(F)c5)nc5c3CC(C)(C)CC5)CCO4)cc2[nH]1
InChIInChI=1S/C33H34FN6O/c1-21-35-28-8-6-23(16-29(28)36-21)22-7-9-30-24(15-22)18-40(13-14-41-30)32-26-17-33(2,3)11-10-27(26)37-31(38-32)20-39-12-4-5-25(34)19-39/h4-9,12,15-16,19H,10-11,13-14,17-18,20H2,1-3H3,(H,35,36)/q+1
InChIKeyVFZZWADOQBJGQZ-UHFFFAOYSA-N
XLogP5.72
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.67
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[2-[(3-fluoropyridin-1-ium-1-yl)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine with MolForge

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Related Compounds

4-(7-fluoro-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzo[d]imidazol-5-yl)pyrimidin-2-amine
CID 44129168
4-(2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-3H-benzo[d]imidazol-5-yl)pyrimidin-2-amine
CID 44562686
2-(chroman-3-yl)-6-(pyridin-4-yl)-1H-benzo[d]imidazole
CID 44563186
4-(2-(chroman-3-yl)-1H-benzo[d]imidazol-6-yl)pyrimidin-2-amine
CID 44563187
4-(2-(6-methoxychroman-3-yl)-1H-benzo[d]imidazol-6-yl)pyrimidin-2-amine
CID 44563189
4-[2-(8-fluoro-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine
CID 46882066
6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(4-phenylmethoxyphenyl)-9H-pyrido[2,3-b]indole
CID 72194541
6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(4-phenoxyphenyl)-9H-pyrido[2,3-b]indole
CID 90013773
1-(4-Fluorophenyl)-8-(4-methoxyphenyl)-2-methylimidazo[4,5-c]quinoline
CID 168295901
(S)-5-(2-(1H-Imidazo[4,5-b]pyrazin-2-yl)propan-2-yl)-2-(4-ethoxyphenyl)-9-fluoro-5H-chromeno[2,3-b]pyridine
CID 90659697
(5S)-9-fluoro-5-[2-(1H-imidazo[4,5-b]pyrazin-2-yl)propan-2-yl]-2-(4-propan-2-yloxyphenyl)-5H-chromeno[2,3-b]pyridine
CID 117910889
US10457677, Example 136
CID 134325535

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-fluoropyridin-1-ium-1-yl)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-[2-[(3-fluoropyridin-1-ium-1-yl)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 91563607) is 4-[2-[(3-fluoropyridin-1-ium-1-yl)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-[2-[(3-fluoropyridin-1-ium-1-yl)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-[2-[(3-fluoropyridin-1-ium-1-yl)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine is Cc1nc2ccc(-c3ccc4c(c3)CN(c3nc(C[n+]5cccc(F)c5)nc5c3CC(C)(C)CC5)CCO4)cc2[nH]1.
What is the InChIKey of 4-[2-[(3-fluoropyridin-1-ium-1-yl)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is VFZZWADOQBJGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN6O/c1-21-35-28-8-6-23(16-29(28)36-21)22-7-9-30-24(15-22)18-40(13-14-41-30)32-26-17-33(2,3)11-10-27(26)37-31(38-32)20-39-12-4-5-25(34)19-39/h4-9,12,15-16,19H,10-11,13-14,17-18,20H2,1-3H3,(H,35,36)/q+1.
What are the key properties of 4-[2-[(3-fluoropyridin-1-ium-1-yl)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
4-[2-[(3-fluoropyridin-1-ium-1-yl)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 549.67 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-fluoropyridin-1-ium-1-yl)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 91563607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).