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

C18H17BrN2O3 — CID 95164177

IUPAC(2S)-2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-2,3-dihydroquinazolin-4-one
SMILESCN1c2ccccc2C(=O)N[C@@H]1c1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C18H17BrN2O3/c1-21-14-6-3-2-5-12(14)18(22)20-17(21)11-9-13(19)16-15(10-11)23-7-4-8-24-16/h2-3,5-6,9-10,17H,4,7-8H2,1H3,(H,20,22)/t17-/m0/s1
InChIKeyRWEIZZOTHCMLAI-KRWDZBQOSA-N
MW389.25 g/mol
LogP3.49
Rot. Bonds1

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

(2S)-2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-2,3-dihydroquinazolin-4-one (PubChem CID 95164177) has the molecular formula C18H17BrN2O3 and a molecular weight of 389.25 g/mol. Its IUPAC name is (2S)-2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-2,3-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-2,3-dihydroquinazolin-4-one
PubChem CID95164177
Molecular FormulaC18H17BrN2O3
Molecular Weight389.25 g/mol
Exact Mass388.04
IUPAC Name(2S)-2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-2,3-dihydroquinazolin-4-one
SMILESCN1c2ccccc2C(=O)N[C@@H]1c1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C18H17BrN2O3/c1-21-14-6-3-2-5-12(14)18(22)20-17(21)11-9-13(19)16-15(10-11)23-7-4-8-24-16/h2-3,5-6,9-10,17H,4,7-8H2,1H3,(H,20,22)/t17-/m0/s1
InChIKeyRWEIZZOTHCMLAI-KRWDZBQOSA-N
XLogP3.49
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-2,3-dihydroquinazolin-4-one?
The IUPAC name of (2S)-2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-2,3-dihydroquinazolin-4-one (CID 95164177) is (2S)-2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-2,3-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-2,3-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-2,3-dihydroquinazolin-4-one is CN1c2ccccc2C(=O)N[C@@H]1c1cc(Br)c2c(c1)OCCCO2.
What is the InChIKey of (2S)-2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-2,3-dihydroquinazolin-4-one?
The InChIKey is RWEIZZOTHCMLAI-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H17BrN2O3/c1-21-14-6-3-2-5-12(14)18(22)20-17(21)11-9-13(19)16-15(10-11)23-7-4-8-24-16/h2-3,5-6,9-10,17H,4,7-8H2,1H3,(H,20,22)/t17-/m0/s1.
What are the key properties of (2S)-2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-2,3-dihydroquinazolin-4-one?
(2S)-2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-2,3-dihydroquinazolin-4-one has a molecular weight of 389.25 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-2,3-dihydroquinazolin-4-one is sourced from PubChem (CID 95164177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).