(7S)-9-bromo-1-[chloro(difluoro)methyl]-7-(2-chloro-3-methoxyphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine

C21H17BrCl2F2N2O2 — CID 143455707

IUPAC(7S)-9-bromo-1-[chloro(difluoro)methyl]-7-(2-chloro-3-methoxyphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine
SMILESCOc1cccc([C@H]2OCC3=NCC(C)=C(C(F)(F)Cl)N3c3ccc(Br)cc32)c1Cl
InChIInChI=1S/C21H17BrCl2F2N2O2/c1-11-9-27-17-10-30-19(13-4-3-5-16(29-2)18(13)23)14-8-12(22)6-7-15(14)28(17)20(11)21(24,25)26/h3-8,19H,9-10H2,1-2H3/t19-/m1/s1
InChIKeyZDGAJQLUXTUZJZ-LJQANCHMSA-N
MW518.19 g/mol
LogP6.55
Rot. Bonds3

About (7S)-9-bromo-1-[chloro(difluoro)methyl]-7-(2-chloro-3-methoxyphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine

(7S)-9-bromo-1-[chloro(difluoro)methyl]-7-(2-chloro-3-methoxyphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine (PubChem CID 143455707) has the molecular formula C21H17BrCl2F2N2O2 and a molecular weight of 518.19 g/mol. Its IUPAC name is (7S)-9-bromo-1-[chloro(difluoro)methyl]-7-(2-chloro-3-methoxyphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine.

Molecular Properties

Compound Name(7S)-9-bromo-1-[chloro(difluoro)methyl]-7-(2-chloro-3-methoxyphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine
PubChem CID143455707
Molecular FormulaC21H17BrCl2F2N2O2
Molecular Weight518.19 g/mol
Exact Mass515.98
IUPAC Name(7S)-9-bromo-1-[chloro(difluoro)methyl]-7-(2-chloro-3-methoxyphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine
SMILESCOc1cccc([C@H]2OCC3=NCC(C)=C(C(F)(F)Cl)N3c3ccc(Br)cc32)c1Cl
InChIInChI=1S/C21H17BrCl2F2N2O2/c1-11-9-27-17-10-30-19(13-4-3-5-16(29-2)18(13)23)14-8-12(22)6-7-15(14)28(17)20(11)21(24,25)26/h3-8,19H,9-10H2,1-2H3/t19-/m1/s1
InChIKeyZDGAJQLUXTUZJZ-LJQANCHMSA-N
XLogP6.55
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.19
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (7S)-9-bromo-1-[chloro(difluoro)methyl]-7-(2-chloro-3-methoxyphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[(7S)-9-bromo-7-(2-chloro-3-methoxyphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-1-yl]-1-fluoroethyl]phosphane
CID 143455773
(7S)-7-(2,3-dimethoxyphenyl)-10-fluoro-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine
CID 143455668
7-(2-cyclopropyl-3-methoxyphenyl)-1-(difluoromethyl)-2-methyl-9-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine
CID 143455730
(7R)-8-chloro-7-(2,3-dimethoxyphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine
CID 143455919
ethyl 2-[8-chloro-1-[chloro(difluoro)methyl]-6-(2-chloro-3-methoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate
CID 68924349
2-[6-(2-chloro-3-methoxyphenyl)-8-methyl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid
CID 68921647
1,8-dichloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine
CID 143456042
(1R,9S)-10-(4-bromo-2-fluorophenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 98197075
1-chloro-2-methoxybenzene;2-[(5S)-9-cyano-2-methyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepin-5-yl]acetic acid
CID 143455785
[(4R,6S)-6-(2-chloro-3-methoxyphenyl)-8-fluoro-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl] acetate
CID 69154923
acetic acid;(7R)-9-chloro-7-(3-fluoro-2-methylphenyl)-2,5-dimethyl-1-(trifluoromethyl)-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine
CID 143455583
2-[(4R,6S)-8-chloro-6-(2-chloro-3-methoxyphenyl)-1-(1,1-difluoro-2-hydroxyethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid
CID 151875776

Frequently Asked Questions

What is the IUPAC name of (7S)-9-bromo-1-[chloro(difluoro)methyl]-7-(2-chloro-3-methoxyphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine?
The IUPAC name of (7S)-9-bromo-1-[chloro(difluoro)methyl]-7-(2-chloro-3-methoxyphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine (CID 143455707) is (7S)-9-bromo-1-[chloro(difluoro)methyl]-7-(2-chloro-3-methoxyphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine.
What is the SMILES notation for (7S)-9-bromo-1-[chloro(difluoro)methyl]-7-(2-chloro-3-methoxyphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine?
The canonical SMILES for (7S)-9-bromo-1-[chloro(difluoro)methyl]-7-(2-chloro-3-methoxyphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine is COc1cccc([C@H]2OCC3=NCC(C)=C(C(F)(F)Cl)N3c3ccc(Br)cc32)c1Cl.
What is the InChIKey of (7S)-9-bromo-1-[chloro(difluoro)methyl]-7-(2-chloro-3-methoxyphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine?
The InChIKey is ZDGAJQLUXTUZJZ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H17BrCl2F2N2O2/c1-11-9-27-17-10-30-19(13-4-3-5-16(29-2)18(13)23)14-8-12(22)6-7-15(14)28(17)20(11)21(24,25)26/h3-8,19H,9-10H2,1-2H3/t19-/m1/s1.
What are the key properties of (7S)-9-bromo-1-[chloro(difluoro)methyl]-7-(2-chloro-3-methoxyphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine?
(7S)-9-bromo-1-[chloro(difluoro)methyl]-7-(2-chloro-3-methoxyphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine has a molecular weight of 518.19 g/mol, XLogP of 6.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-9-bromo-1-[chloro(difluoro)methyl]-7-(2-chloro-3-methoxyphenyl)-2-methyl-5,7-dihydro-3H-pyrimido[1,2-a][4,1]benzoxazepine is sourced from PubChem (CID 143455707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).