(4S,4aR,8aR)-2-(3-chlorophenyl)-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazine

C20H20ClNO — CID 15717131

IUPAC(4S,4aR,8aR)-2-(3-chlorophenyl)-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazine
SMILESClc1cccc(C2=N[C@H](c3ccccc3)[C@H]3CCCC[C@H]3O2)c1
InChIInChI=1S/C20H20ClNO/c21-16-10-6-9-15(13-16)20-22-19(14-7-2-1-3-8-14)17-11-4-5-12-18(17)23-20/h1-3,6-10,13,17-19H,4-5,11-12H2/t17-,18+,19+/m0/s1
InChIKeyNITSBWZWYDMVAH-IPMKNSEASA-N
MW325.84 g/mol
LogP5.42
Rot. Bonds2

About (4S,4aR,8aR)-2-(3-chlorophenyl)-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazine

(4S,4aR,8aR)-2-(3-chlorophenyl)-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazine (PubChem CID 15717131) has the molecular formula C20H20ClNO and a molecular weight of 325.84 g/mol. Its IUPAC name is (4S,4aR,8aR)-2-(3-chlorophenyl)-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazine.

Molecular Properties

Compound Name(4S,4aR,8aR)-2-(3-chlorophenyl)-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazine
PubChem CID15717131
Molecular FormulaC20H20ClNO
Molecular Weight325.84 g/mol
Exact Mass325.12
IUPAC Name(4S,4aR,8aR)-2-(3-chlorophenyl)-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazine
SMILESClc1cccc(C2=N[C@H](c3ccccc3)[C@H]3CCCC[C@H]3O2)c1
InChIInChI=1S/C20H20ClNO/c21-16-10-6-9-15(13-16)20-22-19(14-7-2-1-3-8-14)17-11-4-5-12-18(17)23-20/h1-3,6-10,13,17-19H,4-5,11-12H2/t17-,18+,19+/m0/s1
InChIKeyNITSBWZWYDMVAH-IPMKNSEASA-N
XLogP5.42
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.84
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-phenyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]oxazole
CID 10584792
(2S)-5-(3-chlorophenyl)-2-phenyl-3,4-dihydro-2H-pyrrole
CID 139079674
(4S,5S)-5-methyl-2,4-diphenyl-4,5-dihydro-1,3-oxazole
CID 13191729
(4R,5R)-4,5-diphenyl-2-(4-phenylphenyl)-4,5-dihydro-1,3-oxazole
CID 102576068
(4R,5R)-2-(3-methoxyphenyl)-4,5-diphenyl-4,5-dihydro-1,3-oxazole
CID 102576070
(2S,3aS,7aR)-2-(3-chlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole
CID 10082891
5-(3-chlorophenyl)-3,4-dihydro-2H-pyrrole
CID 15496703
2-(3-chlorophenyl)-N-propan-2-yl-4,5-dihydro-1,3-oxazol-4-amine
CID 134892779
(4R,5R)-4,5-diphenyl-2-(3-prop-2-enoxyphenyl)-4,5-dihydro-1,3-oxazole
CID 102431667
1-chloro-3-(2-phenylphenyl)benzene
CID 69293962
benzyl (4S)-2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 46201175
(4R,5R)-5-bromo-2-(4-chlorophenyl)-4-phenyl-5,6-dihydro-4H-1,3-oxazine
CID 102142867

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,8aR)-2-(3-chlorophenyl)-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazine?
The IUPAC name of (4S,4aR,8aR)-2-(3-chlorophenyl)-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazine (CID 15717131) is (4S,4aR,8aR)-2-(3-chlorophenyl)-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazine.
What is the SMILES notation for (4S,4aR,8aR)-2-(3-chlorophenyl)-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazine?
The canonical SMILES for (4S,4aR,8aR)-2-(3-chlorophenyl)-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazine is Clc1cccc(C2=N[C@H](c3ccccc3)[C@H]3CCCC[C@H]3O2)c1.
What is the InChIKey of (4S,4aR,8aR)-2-(3-chlorophenyl)-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazine?
The InChIKey is NITSBWZWYDMVAH-IPMKNSEASA-N. The full InChI is InChI=1S/C20H20ClNO/c21-16-10-6-9-15(13-16)20-22-19(14-7-2-1-3-8-14)17-11-4-5-12-18(17)23-20/h1-3,6-10,13,17-19H,4-5,11-12H2/t17-,18+,19+/m0/s1.
What are the key properties of (4S,4aR,8aR)-2-(3-chlorophenyl)-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazine?
(4S,4aR,8aR)-2-(3-chlorophenyl)-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazine has a molecular weight of 325.84 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,8aR)-2-(3-chlorophenyl)-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazine is sourced from PubChem (CID 15717131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).