1-[3-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol

C23H31BrClN5O — CID 172596332

IUPAC1-[3-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(Cl)nc(N3CC4CCC(C3)N4CC(C)O)c2\1
InChIInChI=1S/C23H31BrClN5O/c1-5-13(3)26-21-17(6-2)20-19(9-18(21)24)27-23(25)28-22(20)29-11-15-7-8-16(12-29)30(15)10-14(4)31/h6,9,13-16,31H,5,7-8,10-12H2,1-4H3/b17-6-,26-21-
InChIKeyLCXVQYGWJVUEIU-NNPUYDGPSA-N
MW508.89 g/mol
LogP4.56
Rot. Bonds5

About 1-[3-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol

1-[3-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol (PubChem CID 172596332) has the molecular formula C23H31BrClN5O and a molecular weight of 508.89 g/mol. Its IUPAC name is 1-[3-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol.

Molecular Properties

Compound Name1-[3-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol
PubChem CID172596332
Molecular FormulaC23H31BrClN5O
Molecular Weight508.89 g/mol
Exact Mass507.14
IUPAC Name1-[3-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(Cl)nc(N3CC4CCC(C3)N4CC(C)O)c2\1
InChIInChI=1S/C23H31BrClN5O/c1-5-13(3)26-21-17(6-2)20-19(9-18(21)24)27-23(25)28-22(20)29-11-15-7-8-16(12-29)30(15)10-14(4)31/h6,9,13-16,31H,5,7-8,10-12H2,1-4H3/b17-6-,26-21-
InChIKeyLCXVQYGWJVUEIU-NNPUYDGPSA-N
XLogP4.56
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.89
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[3-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol with MolForge

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Related Compounds

1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3-methylazepan-3-ol
CID 172596016
Tert-butyl 3-(6-bromo-3-chloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 172596051
1-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-4-methylazepan-4-ol
CID 172596055
(5Z)-7-bromo-N-butan-2-yl-2-chloro-5-ethylidene-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;molecular hydrogen
CID 172596092
1-[(5Z)-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3-methylpiperidin-3-ol
CID 172596121
6-Bromo-3-chloro-1-[3-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazoline
CID 172596153
1-[8-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-2-ol
CID 172596201
(5Z)-7-bromo-2-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-ethylidenequinazolin-6-imine;ethane;2-methylbutane
CID 172596202
1-[8-(6-Bromo-3-chloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-2-ol
CID 172596268
1-(6-Bromo-8,9-dimethyl-3-methylsulfanyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)pyrrolidin-3-ol
CID 172596287
(5Z)-7-bromo-2-chloro-5-ethylidene-4-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]quinazolin-6-imine;2-methylpropane
CID 172596305
tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidene-8-phosphanylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 172596380

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol?
The IUPAC name of 1-[3-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol (CID 172596332) is 1-[3-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol.
What is the SMILES notation for 1-[3-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol?
The canonical SMILES for 1-[3-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol is C/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(Cl)nc(N3CC4CCC(C3)N4CC(C)O)c2\1.
What is the InChIKey of 1-[3-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol?
The InChIKey is LCXVQYGWJVUEIU-NNPUYDGPSA-N. The full InChI is InChI=1S/C23H31BrClN5O/c1-5-13(3)26-21-17(6-2)20-19(9-18(21)24)27-23(25)28-22(20)29-11-15-7-8-16(12-29)30(15)10-14(4)31/h6,9,13-16,31H,5,7-8,10-12H2,1-4H3/b17-6-,26-21-.
What are the key properties of 1-[3-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol?
1-[3-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol has a molecular weight of 508.89 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol is sourced from PubChem (CID 172596332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).