(5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-[(1-methylpiperidin-3-yl)methoxy]-4-(1,4-oxazepan-4-yl)quinazolin-6-imine

C26H38BrN5O2 — CID 172596594

IUPAC(5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-[(1-methylpiperidin-3-yl)methoxy]-4-(1,4-oxazepan-4-yl)quinazolin-6-imine
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(OCC3CCCN(C)C3)nc(N3CCCOCC3)c2\1
InChIInChI=1S/C26H38BrN5O2/c1-5-18(3)28-24-20(6-2)23-22(15-21(24)27)29-26(34-17-19-9-7-10-31(4)16-19)30-25(23)32-11-8-13-33-14-12-32/h6,15,18-19H,5,7-14,16-17H2,1-4H3/b20-6-,28-24-
InChIKeySZVDNFMZOBFMNB-OUZMHHDMSA-N
MW532.53 g/mol
LogP4.82
Rot. Bonds6

About (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-[(1-methylpiperidin-3-yl)methoxy]-4-(1,4-oxazepan-4-yl)quinazolin-6-imine

(5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-[(1-methylpiperidin-3-yl)methoxy]-4-(1,4-oxazepan-4-yl)quinazolin-6-imine (PubChem CID 172596594) has the molecular formula C26H38BrN5O2 and a molecular weight of 532.53 g/mol. Its IUPAC name is (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-[(1-methylpiperidin-3-yl)methoxy]-4-(1,4-oxazepan-4-yl)quinazolin-6-imine.

Molecular Properties

Compound Name(5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-[(1-methylpiperidin-3-yl)methoxy]-4-(1,4-oxazepan-4-yl)quinazolin-6-imine
PubChem CID172596594
Molecular FormulaC26H38BrN5O2
Molecular Weight532.53 g/mol
Exact Mass531.22
IUPAC Name(5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-[(1-methylpiperidin-3-yl)methoxy]-4-(1,4-oxazepan-4-yl)quinazolin-6-imine
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(OCC3CCCN(C)C3)nc(N3CCCOCC3)c2\1
InChIInChI=1S/C26H38BrN5O2/c1-5-18(3)28-24-20(6-2)23-22(15-21(24)27)29-26(34-17-19-9-7-10-31(4)16-19)30-25(23)32-11-8-13-33-14-12-32/h6,15,18-19H,5,7-14,16-17H2,1-4H3/b20-6-,28-24-
InChIKeySZVDNFMZOBFMNB-OUZMHHDMSA-N
XLogP4.82
TPSA63.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.53
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-[(1-methylpiperidin-3-yl)methoxy]-4-(1,4-oxazepan-4-yl)quinazolin-6-imine 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
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
1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3-methylazepan-3-ol
CID 172596016
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
4-[(5Z)-2-(1-azabicyclo[3.2.0]heptan-5-ylmethoxy)-7-bromo-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;ethane
CID 172596133
(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

Frequently Asked Questions

What is the IUPAC name of (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-[(1-methylpiperidin-3-yl)methoxy]-4-(1,4-oxazepan-4-yl)quinazolin-6-imine?
The IUPAC name of (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-[(1-methylpiperidin-3-yl)methoxy]-4-(1,4-oxazepan-4-yl)quinazolin-6-imine (CID 172596594) is (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-[(1-methylpiperidin-3-yl)methoxy]-4-(1,4-oxazepan-4-yl)quinazolin-6-imine.
What is the SMILES notation for (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-[(1-methylpiperidin-3-yl)methoxy]-4-(1,4-oxazepan-4-yl)quinazolin-6-imine?
The canonical SMILES for (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-[(1-methylpiperidin-3-yl)methoxy]-4-(1,4-oxazepan-4-yl)quinazolin-6-imine is C/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(OCC3CCCN(C)C3)nc(N3CCCOCC3)c2\1.
What is the InChIKey of (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-[(1-methylpiperidin-3-yl)methoxy]-4-(1,4-oxazepan-4-yl)quinazolin-6-imine?
The InChIKey is SZVDNFMZOBFMNB-OUZMHHDMSA-N. The full InChI is InChI=1S/C26H38BrN5O2/c1-5-18(3)28-24-20(6-2)23-22(15-21(24)27)29-26(34-17-19-9-7-10-31(4)16-19)30-25(23)32-11-8-13-33-14-12-32/h6,15,18-19H,5,7-14,16-17H2,1-4H3/b20-6-,28-24-.
What are the key properties of (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-[(1-methylpiperidin-3-yl)methoxy]-4-(1,4-oxazepan-4-yl)quinazolin-6-imine?
(5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-[(1-methylpiperidin-3-yl)methoxy]-4-(1,4-oxazepan-4-yl)quinazolin-6-imine has a molecular weight of 532.53 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-[(1-methylpiperidin-3-yl)methoxy]-4-(1,4-oxazepan-4-yl)quinazolin-6-imine is sourced from PubChem (CID 172596594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).