1-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone

C23H20ClF3N4O2 — CID 137485082

IUPAC1-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1Cc2cc(Cl)ccc2-c2c(C3CCN(c4ccccn4)CC3)noc2C1)C(F)(F)F
InChIInChI=1S/C23H20ClF3N4O2/c24-16-4-5-17-15(11-16)12-31(22(32)23(25,26)27)13-18-20(17)21(29-33-18)14-6-9-30(10-7-14)19-3-1-2-8-28-19/h1-5,8,11,14H,6-7,9-10,12-13H2
InChIKeyPTDFTPZVRUYBCD-UHFFFAOYSA-N
MW476.89 g/mol
LogP5.18
Rot. Bonds2

About 1-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone

1-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone (PubChem CID 137485082) has the molecular formula C23H20ClF3N4O2 and a molecular weight of 476.89 g/mol. Its IUPAC name is 1-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone
PubChem CID137485082
Molecular FormulaC23H20ClF3N4O2
Molecular Weight476.89 g/mol
Exact Mass476.12
IUPAC Name1-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1Cc2cc(Cl)ccc2-c2c(C3CCN(c4ccccn4)CC3)noc2C1)C(F)(F)F
InChIInChI=1S/C23H20ClF3N4O2/c24-16-4-5-17-15(11-16)12-31(22(32)23(25,26)27)13-18-20(17)21(29-33-18)14-6-9-30(10-7-14)19-3-1-2-8-28-19/h1-5,8,11,14H,6-7,9-10,12-13H2
InChIKeyPTDFTPZVRUYBCD-UHFFFAOYSA-N
XLogP5.18
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.89
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone with MolForge

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Related Compounds

N-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-(1,8-naphthyridin-2-yl)butanamide
CID 71449520
N-[[3-(3-chloro-4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4-(1,8-naphthyridin-2-yl)butanamide
CID 71453138
3-[[3-(4-Chlorophenyl)-1,2-oxazol-5-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 127047571
US11186577, Cmpd. No. 97
CID 137357417
US11186577, Cmpd. No. 105
CID 137485144
6-(4-chlorophenyl)-1-methyl-4H-isoxazolo[5,4-c]pyrido[4,3-e]azepin-7-amine
CID 57344520
5-(4-chlorophenyl)-N-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-1,2-oxazole-3-carboxamide
CID 40043413
6-[4-[2-[5-(5-Chloro-2-fluorophenyl)-1,2-oxazol-3-yl]ethyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 91348675
8-Chloro-1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine
CID 137485075
1-[8-Chloro-1-(2-pyridin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone
CID 137485085
1-[8-Chloro-1-(1-pyridazin-3-ylpiperidin-4-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone
CID 137485134
1-[8-Chloro-1-(1-pyrazin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone
CID 137485139

Frequently Asked Questions

What is the IUPAC name of 1-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone (CID 137485082) is 1-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone is O=C(N1Cc2cc(Cl)ccc2-c2c(C3CCN(c4ccccn4)CC3)noc2C1)C(F)(F)F.
What is the InChIKey of 1-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone?
The InChIKey is PTDFTPZVRUYBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N4O2/c24-16-4-5-17-15(11-16)12-31(22(32)23(25,26)27)13-18-20(17)21(29-33-18)14-6-9-30(10-7-14)19-3-1-2-8-28-19/h1-5,8,11,14H,6-7,9-10,12-13H2.
What are the key properties of 1-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone?
1-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone has a molecular weight of 476.89 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 137485082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).