N-benzyl-15-fluoro-14-[3-[methyl-[(Z)-2-(methylamino)ethenyl]amino]propylamino]-18-oxo-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

C34H32FN5O3 — CID 142953670

About N-benzyl-15-fluoro-14-[3-[methyl-[(Z)-2-(methylamino)ethenyl]amino]propylamino]-18-oxo-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-benzyl-15-fluoro-14-[3-[methyl-[(Z)-2-(methylamino)ethenyl]amino]propylamino]-18-oxo-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 142953670) has the molecular formula C34H32FN5O3 and a molecular weight of 577.66 g/mol. Its IUPAC name is N-benzyl-15-fluoro-14-[3-[methyl-[(Z)-2-(methylamino)ethenyl]amino]propylamino]-18-oxo-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-benzyl-15-fluoro-14-[3-[methyl-[(Z)-2-(methylamino)ethenyl]amino]propylamino]-18-oxo-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: 142953670
• Molecular Formula: C34H32FN5O3
• Molecular Weight: 577.66 g/mol
• Exact Mass: 577.25
• IUPAC Name: N-benzyl-15-fluoro-14-[3-[methyl-[(Z)-2-(methylamino)ethenyl]amino]propylamino]-18-oxo-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: CN/C=C\N(C)CCCNc1c(F)cc2c(=O)c(C(=O)NCc3ccccc3)cn3c2c1Oc1cc2ccccc2cc1-3
• InChI: InChI=1S/C34H32FN5O3/c1-36-14-16-39(2)15-8-13-37-30-27(35)19-25-31-33(30)43-29-18-24-12-7-6-11-23(24)17-28(29)40(31)21-26(32(25)41)34(42)38-20-22-9-4-3-5-10-22/h3-7,9-12,14,16-19,21,36-37H,8,13,15,20H2,1-2H3,(H,38,42)/b16-14-
• InChIKey: NVAHVSSVYITNDM-PEZBUJJGSA-N
• XLogP: 5.74
• TPSA: 87.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.66
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-15-fluoro-14-[3-[methyl-[(Z)-2-(methylamino)ethenyl]amino]propylamino]-18-oxo-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-benzyl-15-fluoro-14-[3-[methyl-[(Z)-2-(methylamino)ethenyl]amino]propylamino]-18-oxo-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 142953670) is N-benzyl-15-fluoro-14-[3-[methyl-[(Z)-2-(methylamino)ethenyl]amino]propylamino]-18-oxo-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-benzyl-15-fluoro-14-[3-[methyl-[(Z)-2-(methylamino)ethenyl]amino]propylamino]-18-oxo-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-benzyl-15-fluoro-14-[3-[methyl-[(Z)-2-(methylamino)ethenyl]amino]propylamino]-18-oxo-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 CN/C=C\N(C)CCCNc1c(F)cc2c(=O)c(C(=O)NCc3ccccc3)cn3c2c1Oc1cc2ccccc2cc1-3.

What is the InChIKey of N-benzyl-15-fluoro-14-[3-[methyl-[(Z)-2-(methylamino)ethenyl]amino]propylamino]-18-oxo-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 NVAHVSSVYITNDM-PEZBUJJGSA-N. The full InChI is InChI=1S/C34H32FN5O3/c1-36-14-16-39(2)15-8-13-37-30-27(35)19-25-31-33(30)43-29-18-24-12-7-6-11-23(24)17-28(29)40(31)21-26(32(25)41)34(42)38-20-22-9-4-3-5-10-22/h3-7,9-12,14,16-19,21,36-37H,8,13,15,20H2,1-2H3,(H,38,42)/b16-14-.

What are the key properties of N-benzyl-15-fluoro-14-[3-[methyl-[(Z)-2-(methylamino)ethenyl]amino]propylamino]-18-oxo-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-benzyl-15-fluoro-14-[3-[methyl-[(Z)-2-(methylamino)ethenyl]amino]propylamino]-18-oxo-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 577.66 g/mol, XLogP of 5.74, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-15-fluoro-14-[3-[methyl-[(Z)-2-(methylamino)ethenyl]amino]propylamino]-18-oxo-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 142953670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).