1-(6-chloro-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile

C24H25ClFN3O3 — CID 59367893

IUPAC1-(6-chloro-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
SMILESCOc1cc2c(cc1Cl)N(C)CC(C(=O)N1CCC(C#N)(Cc3ccc(F)cc3)CC1)O2
InChIInChI=1S/C24H25ClFN3O3/c1-28-14-22(32-21-12-20(31-2)18(25)11-19(21)28)23(30)29-9-7-24(15-27,8-10-29)13-16-3-5-17(26)6-4-16/h3-6,11-12,22H,7-10,13-14H2,1-2H3
InChIKeyCGMCBYCEVDFKMW-UHFFFAOYSA-N
MW457.93 g/mol
LogP4.06
Rot. Bonds4

About 1-(6-chloro-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile

1-(6-chloro-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile (PubChem CID 59367893) has the molecular formula C24H25ClFN3O3 and a molecular weight of 457.93 g/mol. Its IUPAC name is 1-(6-chloro-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(6-chloro-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
PubChem CID59367893
Molecular FormulaC24H25ClFN3O3
Molecular Weight457.93 g/mol
Exact Mass457.16
IUPAC Name1-(6-chloro-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
SMILESCOc1cc2c(cc1Cl)N(C)CC(C(=O)N1CCC(C#N)(Cc3ccc(F)cc3)CC1)O2
InChIInChI=1S/C24H25ClFN3O3/c1-28-14-22(32-21-12-20(31-2)18(25)11-19(21)28)23(30)29-9-7-24(15-27,8-10-29)13-16-3-5-17(26)6-4-16/h3-6,11-12,22H,7-10,13-14H2,1-2H3
InChIKeyCGMCBYCEVDFKMW-UHFFFAOYSA-N
XLogP4.06
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.93
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[6-chloro-4-[2-(dimethylamino)acetyl]-7-methoxy-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 46244198
1-(6-chloro-7-methoxy-3-oxo-4H-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 59367877
tert-butyl 7-(2-amino-2-oxoethoxy)-6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 59368040
tert-butyl 7-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-phenylmethoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 59367888
6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-7-thiophen-3-yl-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
CID 149158615
[6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]oxymethyl formate
CID 59368066
2-bromoethanol;1-[6-chloro-7-(dimethylamino)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile;bis(1-[6-chloro-7-(dimethylamino)-4-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile)
CID 159782632
1-[6-chloro-4-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 59367958
1-(6-chloro-7-pyrazol-1-yl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 59367874
1-[6-chloro-7-(3-methylpyrazol-1-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 46245092
1-[6-chloro-7-(furan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 59367935
6-chloro-2-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-7-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
CID 149158612

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile?
The IUPAC name of 1-(6-chloro-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile (CID 59367893) is 1-(6-chloro-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-(6-chloro-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-(6-chloro-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile is COc1cc2c(cc1Cl)N(C)CC(C(=O)N1CCC(C#N)(Cc3ccc(F)cc3)CC1)O2.
What is the InChIKey of 1-(6-chloro-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile?
The InChIKey is CGMCBYCEVDFKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN3O3/c1-28-14-22(32-21-12-20(31-2)18(25)11-19(21)28)23(30)29-9-7-24(15-27,8-10-29)13-16-3-5-17(26)6-4-16/h3-6,11-12,22H,7-10,13-14H2,1-2H3.
What are the key properties of 1-(6-chloro-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile?
1-(6-chloro-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile has a molecular weight of 457.93 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 59367893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).