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

C27H27ClFN5O4 — CID 58577959

IUPAC1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCCC1CN(C(=O)Nc2ccc(Cl)cc2F)c2ccc(-c3cnc(N4CCC(C(=O)O)CC4)nc3)cc2O1
InChIInChI=1S/C27H27ClFN5O4/c1-2-20-15-34(27(37)32-22-5-4-19(28)12-21(22)29)23-6-3-17(11-24(23)38-20)18-13-30-26(31-14-18)33-9-7-16(8-10-33)25(35)36/h3-6,11-14,16,20H,2,7-10,15H2,1H3,(H,32,37)(H,35,36)
InChIKeySPOOEIUUICTDSK-UHFFFAOYSA-N
MW540.00 g/mol
LogP5.45
Rot. Bonds5

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

1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 58577959) has the molecular formula C27H27ClFN5O4 and a molecular weight of 540.00 g/mol. Its IUPAC name is 1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid
PubChem CID58577959
Molecular FormulaC27H27ClFN5O4
Molecular Weight540.00 g/mol
Exact Mass539.17
IUPAC Name1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCCC1CN(C(=O)Nc2ccc(Cl)cc2F)c2ccc(-c3cnc(N4CCC(C(=O)O)CC4)nc3)cc2O1
InChIInChI=1S/C27H27ClFN5O4/c1-2-20-15-34(27(37)32-22-5-4-19(28)12-21(22)29)23-6-3-17(11-24(23)38-20)18-13-30-26(31-14-18)33-9-7-16(8-10-33)25(35)36/h3-6,11-14,16,20H,2,7-10,15H2,1H3,(H,32,37)(H,35,36)
InChIKeySPOOEIUUICTDSK-UHFFFAOYSA-N
XLogP5.45
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.00
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid (CID 58577959) is 1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid is CCC1CN(C(=O)Nc2ccc(Cl)cc2F)c2ccc(-c3cnc(N4CCC(C(=O)O)CC4)nc3)cc2O1.
What is the InChIKey of 1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is SPOOEIUUICTDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O4/c1-2-20-15-34(27(37)32-22-5-4-19(28)12-21(22)29)23-6-3-17(11-24(23)38-20)18-13-30-26(31-14-18)33-9-7-16(8-10-33)25(35)36/h3-6,11-14,16,20H,2,7-10,15H2,1H3,(H,32,37)(H,35,36).
What are the key properties of 1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 540.00 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 58577959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).