N-(4-chloro-2-fluorophenyl)-2-ethyl-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide

C28H29ClFN5O3 — CID 58577842

About N-(4-chloro-2-fluorophenyl)-2-ethyl-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide

N-(4-chloro-2-fluorophenyl)-2-ethyl-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 58577842) has the molecular formula C28H29ClFN5O3 and a molecular weight of 538.02 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2-ethyl-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

• Compound Name: N-(4-chloro-2-fluorophenyl)-2-ethyl-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
• PubChem CID: 58577842
• Molecular Formula: C28H29ClFN5O3
• Molecular Weight: 538.02 g/mol
• Exact Mass: 537.19
• IUPAC Name: N-(4-chloro-2-fluorophenyl)-2-ethyl-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
• SMILES: CCC1CN(C(=O)Nc2ccc(Cl)cc2F)c2ccc(-c3cnc(N4CCC(CC(C)=O)C4)nc3)cc2O1
• InChI: InChI=1S/C28H29ClFN5O3/c1-3-22-16-35(28(37)33-24-6-5-21(29)12-23(24)30)25-7-4-19(11-26(25)38-22)20-13-31-27(32-14-20)34-9-8-18(15-34)10-17(2)36/h4-7,11-14,18,22H,3,8-10,15-16H2,1-2H3,(H,33,37)
• InChIKey: XSAUUJXPIPNXAS-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.02
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-2-ethyl-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?

The IUPAC name of N-(4-chloro-2-fluorophenyl)-2-ethyl-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 58577842) is N-(4-chloro-2-fluorophenyl)-2-ethyl-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-2-ethyl-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?

The canonical SMILES for N-(4-chloro-2-fluorophenyl)-2-ethyl-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide is CCC1CN(C(=O)Nc2ccc(Cl)cc2F)c2ccc(-c3cnc(N4CCC(CC(C)=O)C4)nc3)cc2O1.

What is the InChIKey of N-(4-chloro-2-fluorophenyl)-2-ethyl-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?

The InChIKey is XSAUUJXPIPNXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN5O3/c1-3-22-16-35(28(37)33-24-6-5-21(29)12-23(24)30)25-7-4-19(11-26(25)38-22)20-13-31-27(32-14-20)34-9-8-18(15-34)10-17(2)36/h4-7,11-14,18,22H,3,8-10,15-16H2,1-2H3,(H,33,37).

What are the key properties of N-(4-chloro-2-fluorophenyl)-2-ethyl-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?

N-(4-chloro-2-fluorophenyl)-2-ethyl-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide has a molecular weight of 538.02 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-2-fluorophenyl)-2-ethyl-7-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 58577842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).