1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylic acid

C27H26ClFN4O4 — CID 58577840

IUPAC1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCC1CN(C(=O)Nc2ccc(Cl)cc2F)c2ccc(-c3ccc(N4CCC(C(=O)O)CC4)nc3)cc2O1
InChIInChI=1S/C27H26ClFN4O4/c1-16-15-33(27(36)31-22-5-4-20(28)13-21(22)29)23-6-2-18(12-24(23)37-16)19-3-7-25(30-14-19)32-10-8-17(9-11-32)26(34)35/h2-7,12-14,16-17H,8-11,15H2,1H3,(H,31,36)(H,34,35)
InChIKeyXDCDYSMLLDGPQU-UHFFFAOYSA-N
MW524.98 g/mol
LogP5.66
Rot. Bonds4

About 1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylic acid

1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 58577840) has the molecular formula C27H26ClFN4O4 and a molecular weight of 524.98 g/mol. Its IUPAC name is 1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID58577840
Molecular FormulaC27H26ClFN4O4
Molecular Weight524.98 g/mol
Exact Mass524.16
IUPAC Name1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCC1CN(C(=O)Nc2ccc(Cl)cc2F)c2ccc(-c3ccc(N4CCC(C(=O)O)CC4)nc3)cc2O1
InChIInChI=1S/C27H26ClFN4O4/c1-16-15-33(27(36)31-22-5-4-20(28)13-21(22)29)23-6-2-18(12-24(23)37-16)19-3-7-25(30-14-19)32-10-8-17(9-11-32)26(34)35/h2-7,12-14,16-17H,8-11,15H2,1H3,(H,31,36)(H,34,35)
InChIKeyXDCDYSMLLDGPQU-UHFFFAOYSA-N
XLogP5.66
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.98
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 58577840) is 1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylic acid is CC1CN(C(=O)Nc2ccc(Cl)cc2F)c2ccc(-c3ccc(N4CCC(C(=O)O)CC4)nc3)cc2O1.
What is the InChIKey of 1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is XDCDYSMLLDGPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4O4/c1-16-15-33(27(36)31-22-5-4-20(28)13-21(22)29)23-6-2-18(12-24(23)37-16)19-3-7-25(30-14-19)32-10-8-17(9-11-32)26(34)35/h2-7,12-14,16-17H,8-11,15H2,1H3,(H,31,36)(H,34,35).
What are the key properties of 1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 524.98 g/mol, XLogP of 5.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 58577840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).