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

C27H27ClFN5O4 — CID 58577857

IUPAC2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidin-3-yl]acetic acid
SMILESCCC1CN(C(=O)Nc2ccc(Cl)cc2F)c2ccc(-c3cnc(N4CCC(CC(=O)O)C4)nc3)cc2O1
InChIInChI=1S/C27H27ClFN5O4/c1-2-20-15-34(27(37)32-22-5-4-19(28)11-21(22)29)23-6-3-17(10-24(23)38-20)18-12-30-26(31-13-18)33-8-7-16(14-33)9-25(35)36/h3-6,10-13,16,20H,2,7-9,14-15H2,1H3,(H,32,37)(H,35,36)
InChIKeyBVTVLFUUUJNMNS-UHFFFAOYSA-N
MW540.00 g/mol
LogP5.45
Rot. Bonds6

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

2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidin-3-yl]acetic acid (PubChem CID 58577857) has the molecular formula C27H27ClFN5O4 and a molecular weight of 540.00 g/mol. Its IUPAC name is 2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidin-3-yl]acetic acid
PubChem CID58577857
Molecular FormulaC27H27ClFN5O4
Molecular Weight540.00 g/mol
Exact Mass539.17
IUPAC Name2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidin-3-yl]acetic acid
SMILESCCC1CN(C(=O)Nc2ccc(Cl)cc2F)c2ccc(-c3cnc(N4CCC(CC(=O)O)C4)nc3)cc2O1
InChIInChI=1S/C27H27ClFN5O4/c1-2-20-15-34(27(37)32-22-5-4-19(28)11-21(22)29)23-6-3-17(10-24(23)38-20)18-12-30-26(31-13-18)33-8-7-16(14-33)9-25(35)36/h3-6,10-13,16,20H,2,7-9,14-15H2,1H3,(H,32,37)(H,35,36)
InChIKeyBVTVLFUUUJNMNS-UHFFFAOYSA-N
XLogP5.45
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

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

Analyze 2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidin-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidin-3-yl]acetic acid (CID 58577857) is 2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidin-3-yl]acetic acid is CCC1CN(C(=O)Nc2ccc(Cl)cc2F)c2ccc(-c3cnc(N4CCC(CC(=O)O)C4)nc3)cc2O1.
What is the InChIKey of 2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidin-3-yl]acetic acid?
The InChIKey is BVTVLFUUUJNMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O4/c1-2-20-15-34(27(37)32-22-5-4-19(28)11-21(22)29)23-6-3-17(10-24(23)38-20)18-12-30-26(31-13-18)33-8-7-16(14-33)9-25(35)36/h3-6,10-13,16,20H,2,7-9,14-15H2,1H3,(H,32,37)(H,35,36).
What are the key properties of 2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidin-3-yl]acetic acid?
2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidin-3-yl]acetic acid has a molecular weight of 540.00 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 58577857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).