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

C32H33FN7O+ — CID 91001743

IUPAC4-[2-[(3-fluoropyridin-1-ium-1-yl)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1nc2ncc(-c3ccc4c(c3)CN(c3nc(C[n+]5cccc(F)c5)nc5c3CC(C)(C)CC5)CCO4)cc2[nH]1
InChIInChI=1S/C32H33FN7O/c1-20-35-27-14-22(16-34-30(27)36-20)21-6-7-28-23(13-21)17-40(11-12-41-28)31-25-15-32(2,3)9-8-26(25)37-29(38-31)19-39-10-4-5-24(33)18-39/h4-7,10,13-14,16,18H,8-9,11-12,15,17,19H2,1-3H3,(H,34,35,36)/q+1
InChIKeyBZMLCKMVIVPFCS-UHFFFAOYSA-N
MW550.66 g/mol
LogP5.11
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-1H-imidazo[4,5-b]pyridin-6-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-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 91001743) has the molecular formula C32H33FN7O+ and a molecular weight of 550.66 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-1H-imidazo[4,5-b]pyridin-6-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-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID91001743
Molecular FormulaC32H33FN7O+
Molecular Weight550.66 g/mol
Exact Mass550.27
IUPAC Name4-[2-[(3-fluoropyridin-1-ium-1-yl)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1nc2ncc(-c3ccc4c(c3)CN(c3nc(C[n+]5cccc(F)c5)nc5c3CC(C)(C)CC5)CCO4)cc2[nH]1
InChIInChI=1S/C32H33FN7O/c1-20-35-27-14-22(16-34-30(27)36-20)21-6-7-28-23(13-21)17-40(11-12-41-28)31-25-15-32(2,3)9-8-26(25)37-29(38-31)19-39-10-4-5-24(33)18-39/h4-7,10,13-14,16,18H,8-9,11-12,15,17,19H2,1-3H3,(H,34,35,36)/q+1
InChIKeyBZMLCKMVIVPFCS-UHFFFAOYSA-N
XLogP5.11
TPSA83.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.66
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine with MolForge

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Related Compounds

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US11420970, Example 32
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(S)-5-(2-(1H-Imidazo[4,5-b]pyrazin-2-yl)propan-2-yl)-2-(4-tert-butoxyphenyl)-9-fluoro-5H-chromeno[2,3-b]pyridine
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(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
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(S)-5-(2-(1H-Imidazo[4,5-b]pyrazin-2-yl)propan-2-yl)-9-fluoro-2-(3-fluoro-4-isopropoxyphenyl)-5H-chromeno[2,3-b]pyridine
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(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
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US10457677, Example 152
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4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)pyridin-2-amine
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4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)pyridin-2-amine
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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-1H-imidazo[4,5-b]pyridin-6-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-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 91001743) is 4-[2-[(3-fluoropyridin-1-ium-1-yl)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-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-1H-imidazo[4,5-b]pyridin-6-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-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine is Cc1nc2ncc(-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-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is BZMLCKMVIVPFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN7O/c1-20-35-27-14-22(16-34-30(27)36-20)21-6-7-28-23(13-21)17-40(11-12-41-28)31-25-15-32(2,3)9-8-26(25)37-29(38-31)19-39-10-4-5-24(33)18-39/h4-7,10,13-14,16,18H,8-9,11-12,15,17,19H2,1-3H3,(H,34,35,36)/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-1H-imidazo[4,5-b]pyridin-6-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-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 550.66 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 91001743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).