(2S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one

C19H16ClF3N2O3 — CID 25387959

IUPAC(2S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2N[C@H](c2cc(Cl)c3c(c2)OCCCO3)N1CC(F)(F)F
InChIInChI=1S/C19H16ClF3N2O3/c20-13-8-11(9-15-16(13)28-7-3-6-27-15)17-24-14-5-2-1-4-12(14)18(26)25(17)10-19(21,22)23/h1-2,4-5,8-9,17,24H,3,6-7,10H2/t17-/m0/s1
InChIKeyKKPQMTFOTANZMX-KRWDZBQOSA-N
MW412.80 g/mol
LogP4.63
Rot. Bonds2

About (2S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one

(2S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one (PubChem CID 25387959) has the molecular formula C19H16ClF3N2O3 and a molecular weight of 412.80 g/mol. Its IUPAC name is (2S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one
PubChem CID25387959
Molecular FormulaC19H16ClF3N2O3
Molecular Weight412.80 g/mol
Exact Mass412.08
IUPAC Name(2S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2N[C@H](c2cc(Cl)c3c(c2)OCCCO3)N1CC(F)(F)F
InChIInChI=1S/C19H16ClF3N2O3/c20-13-8-11(9-15-16(13)28-7-3-6-27-15)17-24-14-5-2-1-4-12(14)18(26)25(17)10-19(21,22)23/h1-2,4-5,8-9,17,24H,3,6-7,10H2/t17-/m0/s1
InChIKeyKKPQMTFOTANZMX-KRWDZBQOSA-N
XLogP4.63
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.80
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one with MolForge

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Related Compounds

(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one
CID 25347176
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methyl-2,3-dihydroquinazolin-4-one
CID 167905920
2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2-methoxyethyl)-1,2-dihydroquinazolin-4-one
CID 46515568
(2S)-2-(3-methoxyphenyl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one
CID 25351324
2-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one
CID 46613504
2-(5-methylthiophen-2-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one
CID 17461328
(2S)-2-(6-bromo-2H-chromen-3-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one
CID 97016739
(2S)-2-(7-bromo-1,3-benzodioxol-5-yl)-3-[[(2R)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 26638993
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-phenylethyl)-1,2-dihydroquinazolin-4-one
CID 7777989
(2S)-2-(3,4-dichlorophenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 875044
3-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1,2-dihydroquinazolin-4-one
CID 71890961
(2S)-2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-2,3-dihydroquinazolin-4-one
CID 95164177

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one (CID 25387959) is (2S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one is O=C1c2ccccc2N[C@H](c2cc(Cl)c3c(c2)OCCCO3)N1CC(F)(F)F.
What is the InChIKey of (2S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is KKPQMTFOTANZMX-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H16ClF3N2O3/c20-13-8-11(9-15-16(13)28-7-3-6-27-15)17-24-14-5-2-1-4-12(14)18(26)25(17)10-19(21,22)23/h1-2,4-5,8-9,17,24H,3,6-7,10H2/t17-/m0/s1.
What are the key properties of (2S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one?
(2S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 412.80 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 25387959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).