(5Z)-4-(azepan-1-yl)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-N-propan-2-ylquinazolin-6-imine

C31H49BrN4O — CID 172596536

IUPAC(5Z)-4-(azepan-1-yl)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-N-propan-2-ylquinazolin-6-imine
SMILESC/C=C1C(=N\C(C)C)\C(Br)=Cc2nc(OCC(C)(CCCC)CCCCC)nc(N3CCCCCC3)c2\1
InChIInChI=1S/C31H49BrN4O/c1-7-10-14-18-31(6,17-11-8-2)22-37-30-34-26-21-25(32)28(33-23(4)5)24(9-3)27(26)29(35-30)36-19-15-12-13-16-20-36/h9,21,23H,7-8,10-20,22H2,1-6H3/b24-9-,33-28-
InChIKeyFMETXOJIWRFRKV-DOGBYGMASA-N
MW573.66 g/mol
LogP9.01
Rot. Bonds12

About (5Z)-4-(azepan-1-yl)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-N-propan-2-ylquinazolin-6-imine

(5Z)-4-(azepan-1-yl)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-N-propan-2-ylquinazolin-6-imine (PubChem CID 172596536) has the molecular formula C31H49BrN4O and a molecular weight of 573.66 g/mol. Its IUPAC name is (5Z)-4-(azepan-1-yl)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-N-propan-2-ylquinazolin-6-imine.

Molecular Properties

Compound Name(5Z)-4-(azepan-1-yl)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-N-propan-2-ylquinazolin-6-imine
PubChem CID172596536
Molecular FormulaC31H49BrN4O
Molecular Weight573.66 g/mol
Exact Mass572.31
IUPAC Name(5Z)-4-(azepan-1-yl)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-N-propan-2-ylquinazolin-6-imine
SMILESC/C=C1C(=N\C(C)C)\C(Br)=Cc2nc(OCC(C)(CCCC)CCCCC)nc(N3CCCCCC3)c2\1
InChIInChI=1S/C31H49BrN4O/c1-7-10-14-18-31(6,17-11-8-2)22-37-30-34-26-21-25(32)28(33-23(4)5)24(9-3)27(26)29(35-30)36-19-15-12-13-16-20-36/h9,21,23H,7-8,10-20,22H2,1-6H3/b24-9-,33-28-
InChIKeyFMETXOJIWRFRKV-DOGBYGMASA-N
XLogP9.01
TPSA50.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.66
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5Z)-4-(azepan-1-yl)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-N-propan-2-ylquinazolin-6-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(1,4-oxazepan-4-yl)-N-propan-2-ylquinazolin-6-imine
CID 172595984
(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(6-methyl-1,4-oxazepan-4-yl)-N-propan-2-ylquinazolin-6-imine
CID 172596164
(Z)-2-amino-3-[1-[(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-6-(4,4-difluoropentan-2-ylimino)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 172596187
(6R)-4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 172596143
4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 172596276
(Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 172596581
7-[6-(azepan-1-yl)hexyl]-2-(2-methoxyethyl)-5H-cyclopenta[d]pyrimidin-4-amine
CID 147721166
(6R)-2-(azepan-1-yl)-7-[2-(dimethylamino)ethyl]-6-(methoxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)-5,6-dihydroquinazolin-4-amine
CID 170125161
(5Z)-7-bromo-N-butan-2-yl-2-(2-butyl-2-methylheptoxy)-5-ethylidene-4-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]quinazolin-6-imine;sulfane
CID 172595981
tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-methylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydrate
CID 172595987
(3R)-1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-methylquinazolin-4-yl]-3-methylpiperidin-3-ol
CID 172595989
(Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enenitrile;sulfane
CID 172595990

Frequently Asked Questions

What is the IUPAC name of (5Z)-4-(azepan-1-yl)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-N-propan-2-ylquinazolin-6-imine?
The IUPAC name of (5Z)-4-(azepan-1-yl)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-N-propan-2-ylquinazolin-6-imine (CID 172596536) is (5Z)-4-(azepan-1-yl)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-N-propan-2-ylquinazolin-6-imine.
What is the SMILES notation for (5Z)-4-(azepan-1-yl)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-N-propan-2-ylquinazolin-6-imine?
The canonical SMILES for (5Z)-4-(azepan-1-yl)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-N-propan-2-ylquinazolin-6-imine is C/C=C1C(=N\C(C)C)\C(Br)=Cc2nc(OCC(C)(CCCC)CCCCC)nc(N3CCCCCC3)c2\1.
What is the InChIKey of (5Z)-4-(azepan-1-yl)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-N-propan-2-ylquinazolin-6-imine?
The InChIKey is FMETXOJIWRFRKV-DOGBYGMASA-N. The full InChI is InChI=1S/C31H49BrN4O/c1-7-10-14-18-31(6,17-11-8-2)22-37-30-34-26-21-25(32)28(33-23(4)5)24(9-3)27(26)29(35-30)36-19-15-12-13-16-20-36/h9,21,23H,7-8,10-20,22H2,1-6H3/b24-9-,33-28-.
What are the key properties of (5Z)-4-(azepan-1-yl)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-N-propan-2-ylquinazolin-6-imine?
(5Z)-4-(azepan-1-yl)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-N-propan-2-ylquinazolin-6-imine has a molecular weight of 573.66 g/mol, XLogP of 9.01, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-4-(azepan-1-yl)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-N-propan-2-ylquinazolin-6-imine is sourced from PubChem (CID 172596536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).