(4-chlorophenyl)-[(3R,5S)-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C18H18ClNO2 — CID 57392779

IUPAC(4-chlorophenyl)-[(3R,5S)-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESC[C@@H]1COc2ccccc2[C@H](C)N1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO2/c1-12-11-22-17-6-4-3-5-16(17)13(2)20(12)18(21)14-7-9-15(19)10-8-14/h3-10,12-13H,11H2,1-2H3/t12-,13+/m1/s1
InChIKeyFUBUDTWHBCSDKB-OLZOCXBDSA-N
MW315.80 g/mol
LogP4.32
Rot. Bonds1

About (4-chlorophenyl)-[(3R,5S)-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

(4-chlorophenyl)-[(3R,5S)-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 57392779) has the molecular formula C18H18ClNO2 and a molecular weight of 315.80 g/mol. Its IUPAC name is (4-chlorophenyl)-[(3R,5S)-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[(3R,5S)-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID57392779
Molecular FormulaC18H18ClNO2
Molecular Weight315.80 g/mol
Exact Mass315.10
IUPAC Name(4-chlorophenyl)-[(3R,5S)-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESC[C@@H]1COc2ccccc2[C@H](C)N1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO2/c1-12-11-22-17-6-4-3-5-16(17)13(2)20(12)18(21)14-7-9-15(19)10-8-14/h3-10,12-13H,11H2,1-2H3/t12-,13+/m1/s1
InChIKeyFUBUDTWHBCSDKB-OLZOCXBDSA-N
XLogP4.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[(3R,5S)-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[(3R,5S)-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 57392779) is (4-chlorophenyl)-[(3R,5S)-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[(3R,5S)-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[(3R,5S)-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is C[C@@H]1COc2ccccc2[C@H](C)N1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)-[(3R,5S)-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is FUBUDTWHBCSDKB-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H18ClNO2/c1-12-11-22-17-6-4-3-5-16(17)13(2)20(12)18(21)14-7-9-15(19)10-8-14/h3-10,12-13H,11H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of (4-chlorophenyl)-[(3R,5S)-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(4-chlorophenyl)-[(3R,5S)-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 315.80 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[(3R,5S)-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 57392779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).