(5Z)-7-bromo-N-butan-2-yl-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;molecular hydrogen

C33H55BrN4O2 — CID 172596345

IUPAC(5Z)-7-bromo-N-butan-2-yl-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;molecular hydrogen
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=C(C)c2nc(OCC(C)(CCCC)CCCCCC)nc(N3CCCOCC3)c2\1.[H][H]
InChIInChI=1S/C33H53BrN4O2.H2/c1-8-12-14-15-18-33(7,17-13-9-2)23-40-32-36-29-25(6)28(34)30(35-24(5)10-3)26(11-4)27(29)31(37-32)38-19-16-21-39-22-20-38;/h11,24H,8-10,12-23H2,1-7H3;1H/b26-11-,35-30-;
InChIKeyCPJSRROECONMJG-CKWWWYKYSA-N
MW619.73 g/mol
LogP9.28
Rot. Bonds14

About (5Z)-7-bromo-N-butan-2-yl-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;molecular hydrogen

(5Z)-7-bromo-N-butan-2-yl-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;molecular hydrogen (PubChem CID 172596345) has the molecular formula C33H55BrN4O2 and a molecular weight of 619.73 g/mol. Its IUPAC name is (5Z)-7-bromo-N-butan-2-yl-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;molecular hydrogen.

Molecular Properties

Compound Name(5Z)-7-bromo-N-butan-2-yl-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;molecular hydrogen
PubChem CID172596345
Molecular FormulaC33H55BrN4O2
Molecular Weight619.73 g/mol
Exact Mass618.35
IUPAC Name(5Z)-7-bromo-N-butan-2-yl-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;molecular hydrogen
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=C(C)c2nc(OCC(C)(CCCC)CCCCCC)nc(N3CCCOCC3)c2\1.[H][H]
InChIInChI=1S/C33H53BrN4O2.H2/c1-8-12-14-15-18-33(7,17-13-9-2)23-40-32-36-29-25(6)28(34)30(35-24(5)10-3)26(11-4)27(29)31(37-32)38-19-16-21-39-22-20-38;/h11,24H,8-10,12-23H2,1-7H3;1H/b26-11-,35-30-;
InChIKeyCPJSRROECONMJG-CKWWWYKYSA-N
XLogP9.28
TPSA59.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.73
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5Z)-7-bromo-N-butan-2-yl-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;molecular hydrogen with MolForge

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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
(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
(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
1-[6-Bromo-7-ethyl-8,9-dimethyl-3-[(1-methylcyclononyl)methoxy]-8,9-dihydrobenzo[f]quinazolin-1-yl]-3-methylazepan-3-ol
CID 172596005
(Z)-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]-1-N,1-N-dimethylprop-2-ene-1,2-diamine;hydrate
CID 172596007
4-[(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 172596034

Frequently Asked Questions

What is the IUPAC name of (5Z)-7-bromo-N-butan-2-yl-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;molecular hydrogen?
The IUPAC name of (5Z)-7-bromo-N-butan-2-yl-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;molecular hydrogen (CID 172596345) is (5Z)-7-bromo-N-butan-2-yl-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;molecular hydrogen.
What is the SMILES notation for (5Z)-7-bromo-N-butan-2-yl-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;molecular hydrogen?
The canonical SMILES for (5Z)-7-bromo-N-butan-2-yl-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;molecular hydrogen is C/C=C1C(=N\C(C)CC)\C(Br)=C(C)c2nc(OCC(C)(CCCC)CCCCCC)nc(N3CCCOCC3)c2\1.[H][H].
What is the InChIKey of (5Z)-7-bromo-N-butan-2-yl-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;molecular hydrogen?
The InChIKey is CPJSRROECONMJG-CKWWWYKYSA-N. The full InChI is InChI=1S/C33H53BrN4O2.H2/c1-8-12-14-15-18-33(7,17-13-9-2)23-40-32-36-29-25(6)28(34)30(35-24(5)10-3)26(11-4)27(29)31(37-32)38-19-16-21-39-22-20-38;/h11,24H,8-10,12-23H2,1-7H3;1H/b26-11-,35-30-;.
What are the key properties of (5Z)-7-bromo-N-butan-2-yl-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;molecular hydrogen?
(5Z)-7-bromo-N-butan-2-yl-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;molecular hydrogen has a molecular weight of 619.73 g/mol, XLogP of 9.28, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-7-bromo-N-butan-2-yl-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;molecular hydrogen is sourced from PubChem (CID 172596345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).