1-[1-[[6-bromo-8,9-dimethyl-1-(1,4-oxazepan-4-yl)-8,9-dihydropyrido[3,2-f]quinazolin-3-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine;ethane

C27H40BrN5O2 — CID 172596466

IUPAC1-[1-[[6-bromo-8,9-dimethyl-1-(1,4-oxazepan-4-yl)-8,9-dihydropyrido[3,2-f]quinazolin-3-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine;ethane
SMILESCC.CC1C=c2c(c(Br)cc3nc(OCC4(CN(C)C)CC4)nc(N4CCCOCC4)c23)=NC1C
InChIInChI=1S/C25H34BrN5O2.C2H6/c1-16-12-18-21-20(13-19(26)22(18)27-17(16)2)28-24(33-15-25(6-7-25)14-30(3)4)29-23(21)31-8-5-10-32-11-9-31;1-2/h12-13,16-17H,5-11,14-15H2,1-4H3;1-2H3
InChIKeyGFTCKGYCXSPVIS-UHFFFAOYSA-N
MW546.55 g/mol
LogP3.80
Rot. Bonds6

About 1-[1-[[6-bromo-8,9-dimethyl-1-(1,4-oxazepan-4-yl)-8,9-dihydropyrido[3,2-f]quinazolin-3-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine;ethane

1-[1-[[6-bromo-8,9-dimethyl-1-(1,4-oxazepan-4-yl)-8,9-dihydropyrido[3,2-f]quinazolin-3-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine;ethane (PubChem CID 172596466) has the molecular formula C27H40BrN5O2 and a molecular weight of 546.55 g/mol. Its IUPAC name is 1-[1-[[6-bromo-8,9-dimethyl-1-(1,4-oxazepan-4-yl)-8,9-dihydropyrido[3,2-f]quinazolin-3-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine;ethane.

Molecular Properties

Compound Name1-[1-[[6-bromo-8,9-dimethyl-1-(1,4-oxazepan-4-yl)-8,9-dihydropyrido[3,2-f]quinazolin-3-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine;ethane
PubChem CID172596466
Molecular FormulaC27H40BrN5O2
Molecular Weight546.55 g/mol
Exact Mass545.24
IUPAC Name1-[1-[[6-bromo-8,9-dimethyl-1-(1,4-oxazepan-4-yl)-8,9-dihydropyrido[3,2-f]quinazolin-3-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine;ethane
SMILESCC.CC1C=c2c(c(Br)cc3nc(OCC4(CN(C)C)CC4)nc(N4CCCOCC4)c23)=NC1C
InChIInChI=1S/C25H34BrN5O2.C2H6/c1-16-12-18-21-20(13-19(26)22(18)27-17(16)2)28-24(33-15-25(6-7-25)14-30(3)4)29-23(21)31-8-5-10-32-11-9-31;1-2/h12-13,16-17H,5-11,14-15H2,1-4H3;1-2H3
InChIKeyGFTCKGYCXSPVIS-UHFFFAOYSA-N
XLogP3.80
TPSA63.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.55
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[1-[[6-bromo-8,9-dimethyl-1-(1,4-oxazepan-4-yl)-8,9-dihydropyrido[3,2-f]quinazolin-3-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine;ethane 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
(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
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
(5Z)-7-bromo-N-butan-2-yl-2-chloro-5-ethylidene-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;molecular hydrogen
CID 172596092
(5Z)-7-bromo-N-butan-2-yl-2-(2-butyl-2-methyloctoxy)-5-ethylidene-4-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]quinazolin-6-imine;sulfane
CID 172596103
(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;molecular hydrogen
CID 172596142
4-[6-Bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-1,4-oxazepane;sulfane
CID 172596184
(5Z)-7-bromo-N-(1-cyclopropylpropyl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;sulfane
CID 172596252
(5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;ethane
CID 172596254

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[6-bromo-8,9-dimethyl-1-(1,4-oxazepan-4-yl)-8,9-dihydropyrido[3,2-f]quinazolin-3-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine;ethane?
The IUPAC name of 1-[1-[[6-bromo-8,9-dimethyl-1-(1,4-oxazepan-4-yl)-8,9-dihydropyrido[3,2-f]quinazolin-3-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine;ethane (CID 172596466) is 1-[1-[[6-bromo-8,9-dimethyl-1-(1,4-oxazepan-4-yl)-8,9-dihydropyrido[3,2-f]quinazolin-3-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine;ethane.
What is the SMILES notation for 1-[1-[[6-bromo-8,9-dimethyl-1-(1,4-oxazepan-4-yl)-8,9-dihydropyrido[3,2-f]quinazolin-3-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine;ethane?
The canonical SMILES for 1-[1-[[6-bromo-8,9-dimethyl-1-(1,4-oxazepan-4-yl)-8,9-dihydropyrido[3,2-f]quinazolin-3-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine;ethane is CC.CC1C=c2c(c(Br)cc3nc(OCC4(CN(C)C)CC4)nc(N4CCCOCC4)c23)=NC1C.
What is the InChIKey of 1-[1-[[6-bromo-8,9-dimethyl-1-(1,4-oxazepan-4-yl)-8,9-dihydropyrido[3,2-f]quinazolin-3-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine;ethane?
The InChIKey is GFTCKGYCXSPVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34BrN5O2.C2H6/c1-16-12-18-21-20(13-19(26)22(18)27-17(16)2)28-24(33-15-25(6-7-25)14-30(3)4)29-23(21)31-8-5-10-32-11-9-31;1-2/h12-13,16-17H,5-11,14-15H2,1-4H3;1-2H3.
What are the key properties of 1-[1-[[6-bromo-8,9-dimethyl-1-(1,4-oxazepan-4-yl)-8,9-dihydropyrido[3,2-f]quinazolin-3-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine;ethane?
1-[1-[[6-bromo-8,9-dimethyl-1-(1,4-oxazepan-4-yl)-8,9-dihydropyrido[3,2-f]quinazolin-3-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine;ethane has a molecular weight of 546.55 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[6-bromo-8,9-dimethyl-1-(1,4-oxazepan-4-yl)-8,9-dihydropyrido[3,2-f]quinazolin-3-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine;ethane is sourced from PubChem (CID 172596466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).