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

C22H27BrClN5O — CID 172596268

IUPAC1-[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
SMILESCC(O)CN1CC2CCC(C1)N2c1nc(Cl)nc2cc(Br)c3c(c12)=CC(C)C(C)N=3
InChIInChI=1S/C22H27BrClN5O/c1-11-6-16-19-18(7-17(23)20(16)25-13(11)3)26-22(24)27-21(19)29-14-4-5-15(29)10-28(9-14)8-12(2)30/h6-7,11-15,30H,4-5,8-10H2,1-3H3
InChIKeyYTRRJQJLNPUICG-UHFFFAOYSA-N
MW492.85 g/mol
LogP2.52
Rot. Bonds3

About 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

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 (PubChem CID 172596268) has the molecular formula C22H27BrClN5O and a molecular weight of 492.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID172596268
Molecular FormulaC22H27BrClN5O
Molecular Weight492.85 g/mol
Exact Mass491.11
IUPAC Name1-[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
SMILESCC(O)CN1CC2CCC(C1)N2c1nc(Cl)nc2cc(Br)c3c(c12)=CC(C)C(C)N=3
InChIInChI=1S/C22H27BrClN5O/c1-11-6-16-19-18(7-17(23)20(16)25-13(11)3)26-22(24)27-21(19)29-14-4-5-15(29)10-28(9-14)8-12(2)30/h6-7,11-15,30H,4-5,8-10H2,1-3H3
InChIKeyYTRRJQJLNPUICG-UHFFFAOYSA-N
XLogP2.52
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.85
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 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
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-(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
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
tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 172596455
1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]azepan-4-ol
CID 172596457

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(O)CN1CC2CCC(C1)N2c1nc(Cl)nc2cc(Br)c3c(c12)=CC(C)C(C)N=3.
What is the InChIKey of 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?
The InChIKey is YTRRJQJLNPUICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrClN5O/c1-11-6-16-19-18(7-17(23)20(16)25-13(11)3)26-22(24)27-21(19)29-14-4-5-15(29)10-28(9-14)8-12(2)30/h6-7,11-15,30H,4-5,8-10H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 492.85 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172596268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).