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

C25H25ClFN3O4 — CID 46244199

IUPAC1-(4-acetyl-6-chloro-7-methoxy-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
SMILESCOc1cc2c(cc1Cl)N(C(C)=O)CC(C(=O)N1CCC(C#N)(Cc3ccc(F)cc3)CC1)O2
InChIInChI=1S/C25H25ClFN3O4/c1-16(31)30-14-23(34-22-12-21(33-2)19(26)11-20(22)30)24(32)29-9-7-25(15-28,8-10-29)13-17-3-5-18(27)6-4-17/h3-6,11-12,23H,7-10,13-14H2,1-2H3
InChIKeyHRRIUUGNWFFNCM-UHFFFAOYSA-N
MW485.94 g/mol
LogP3.98
Rot. Bonds4

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

1-(4-acetyl-6-chloro-7-methoxy-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile (PubChem CID 46244199) has the molecular formula C25H25ClFN3O4 and a molecular weight of 485.94 g/mol. Its IUPAC name is 1-(4-acetyl-6-chloro-7-methoxy-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(4-acetyl-6-chloro-7-methoxy-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
PubChem CID46244199
Molecular FormulaC25H25ClFN3O4
Molecular Weight485.94 g/mol
Exact Mass485.15
IUPAC Name1-(4-acetyl-6-chloro-7-methoxy-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
SMILESCOc1cc2c(cc1Cl)N(C(C)=O)CC(C(=O)N1CCC(C#N)(Cc3ccc(F)cc3)CC1)O2
InChIInChI=1S/C25H25ClFN3O4/c1-16(31)30-14-23(34-22-12-21(33-2)19(26)11-20(22)30)24(32)29-9-7-25(15-28,8-10-29)13-17-3-5-18(27)6-4-17/h3-6,11-12,23H,7-10,13-14H2,1-2H3
InChIKeyHRRIUUGNWFFNCM-UHFFFAOYSA-N
XLogP3.98
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.94
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-6-chloro-7-methoxy-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile?
The IUPAC name of 1-(4-acetyl-6-chloro-7-methoxy-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile (CID 46244199) is 1-(4-acetyl-6-chloro-7-methoxy-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-(4-acetyl-6-chloro-7-methoxy-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-(4-acetyl-6-chloro-7-methoxy-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile is COc1cc2c(cc1Cl)N(C(C)=O)CC(C(=O)N1CCC(C#N)(Cc3ccc(F)cc3)CC1)O2.
What is the InChIKey of 1-(4-acetyl-6-chloro-7-methoxy-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile?
The InChIKey is HRRIUUGNWFFNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3O4/c1-16(31)30-14-23(34-22-12-21(33-2)19(26)11-20(22)30)24(32)29-9-7-25(15-28,8-10-29)13-17-3-5-18(27)6-4-17/h3-6,11-12,23H,7-10,13-14H2,1-2H3.
What are the key properties of 1-(4-acetyl-6-chloro-7-methoxy-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile?
1-(4-acetyl-6-chloro-7-methoxy-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile has a molecular weight of 485.94 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-6-chloro-7-methoxy-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 46244199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).