N-ethyl-15-fluoro-18-oxo-14-(2-phenylpropylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide

C31H26FN3O3 — CID 143457612

About N-ethyl-15-fluoro-18-oxo-14-(2-phenylpropylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide

N-ethyl-15-fluoro-18-oxo-14-(2-phenylpropylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide (PubChem CID 143457612) has the molecular formula C31H26FN3O3 and a molecular weight of 507.57 g/mol. Its IUPAC name is N-ethyl-15-fluoro-18-oxo-14-(2-phenylpropylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide.

Molecular Properties

• Compound Name: N-ethyl-15-fluoro-18-oxo-14-(2-phenylpropylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide
• PubChem CID: 143457612
• Molecular Formula: C31H26FN3O3
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.20
• IUPAC Name: N-ethyl-15-fluoro-18-oxo-14-(2-phenylpropylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide
• SMILES: CCNC(=O)c1cn2c3c(c(NCC(C)c4ccccc4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2
• InChI: InChI=1S/C31H26FN3O3/c1-3-33-31(37)23-17-35-25-13-20-11-7-8-12-21(20)14-26(25)38-30-27(24(32)15-22(28(30)35)29(23)36)34-16-18(2)19-9-5-4-6-10-19/h4-15,17-18,34H,3,16H2,1-2H3,(H,33,37)
• InChIKey: XXIYZOSSBBOALZ-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 72.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-ethyl-15-fluoro-18-oxo-14-(2-phenylpropylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide?

The IUPAC name of N-ethyl-15-fluoro-18-oxo-14-(2-phenylpropylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide (CID 143457612) is N-ethyl-15-fluoro-18-oxo-14-(2-phenylpropylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide.

What is the SMILES notation for N-ethyl-15-fluoro-18-oxo-14-(2-phenylpropylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide?

The canonical SMILES for N-ethyl-15-fluoro-18-oxo-14-(2-phenylpropylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide is CCNC(=O)c1cn2c3c(c(NCC(C)c4ccccc4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2.

What is the InChIKey of N-ethyl-15-fluoro-18-oxo-14-(2-phenylpropylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide?

The InChIKey is XXIYZOSSBBOALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN3O3/c1-3-33-31(37)23-17-35-25-13-20-11-7-8-12-21(20)14-26(25)38-30-27(24(32)15-22(28(30)35)29(23)36)34-16-18(2)19-9-5-4-6-10-19/h4-15,17-18,34H,3,16H2,1-2H3,(H,33,37).

What are the key properties of N-ethyl-15-fluoro-18-oxo-14-(2-phenylpropylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide?

N-ethyl-15-fluoro-18-oxo-14-(2-phenylpropylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide has a molecular weight of 507.57 g/mol, XLogP of 6.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-15-fluoro-18-oxo-14-(2-phenylpropylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide is sourced from PubChem (CID 143457612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).