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

C24H25ClFN3O5S — CID 46244203

IUPAC1-(6-chloro-7-methoxy-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
SMILESCOc1cc2c(cc1Cl)N(S(C)(=O)=O)CC(C(=O)N1CCC(C#N)(Cc3ccc(F)cc3)CC1)O2
InChIInChI=1S/C24H25ClFN3O5S/c1-33-20-12-21-19(11-18(20)25)29(35(2,31)32)14-22(34-21)23(30)28-9-7-24(15-27,8-10-28)13-16-3-5-17(26)6-4-16/h3-6,11-12,22H,7-10,13-14H2,1-2H3
InChIKeyHCWLGDKWUMUBLG-UHFFFAOYSA-N
MW522.00 g/mol
LogP3.39
Rot. Bonds5

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

1-(6-chloro-7-methoxy-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile (PubChem CID 46244203) has the molecular formula C24H25ClFN3O5S and a molecular weight of 522.00 g/mol. Its IUPAC name is 1-(6-chloro-7-methoxy-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(6-chloro-7-methoxy-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
PubChem CID46244203
Molecular FormulaC24H25ClFN3O5S
Molecular Weight522.00 g/mol
Exact Mass521.12
IUPAC Name1-(6-chloro-7-methoxy-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
SMILESCOc1cc2c(cc1Cl)N(S(C)(=O)=O)CC(C(=O)N1CCC(C#N)(Cc3ccc(F)cc3)CC1)O2
InChIInChI=1S/C24H25ClFN3O5S/c1-33-20-12-21-19(11-18(20)25)29(35(2,31)32)14-22(34-21)23(30)28-9-7-24(15-27,8-10-28)13-16-3-5-17(26)6-4-16/h3-6,11-12,22H,7-10,13-14H2,1-2H3
InChIKeyHCWLGDKWUMUBLG-UHFFFAOYSA-N
XLogP3.39
TPSA99.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.00
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-7-methoxy-4-methylsulfonyl-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-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile (CID 46244203) is 1-(6-chloro-7-methoxy-4-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile is COc1cc2c(cc1Cl)N(S(C)(=O)=O)CC(C(=O)N1CCC(C#N)(Cc3ccc(F)cc3)CC1)O2.
What is the InChIKey of 1-(6-chloro-7-methoxy-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile?
The InChIKey is HCWLGDKWUMUBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN3O5S/c1-33-20-12-21-19(11-18(20)25)29(35(2,31)32)14-22(34-21)23(30)28-9-7-24(15-27,8-10-28)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-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile?
1-(6-chloro-7-methoxy-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile has a molecular weight of 522.00 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-7-methoxy-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 46244203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).