N-[6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]-6-oxohexyl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide

C42H51FN6O4 — CID 164611161

IUPACN-[6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]-6-oxohexyl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
SMILESCC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCCCCCC(=O)N(C)CCCN4c5ccccc5CCc5ccccc54)cn1c23
InChIInChI=1S/C42H51FN6O4/c1-29-28-53-41-38-32(26-34(43)39(41)47-24-22-45(2)23-25-47)40(51)33(27-49(29)38)42(52)44-19-10-4-5-16-37(50)46(3)20-11-21-48-35-14-8-6-12-30(35)17-18-31-13-7-9-15-36(31)48/h6-9,12-15,26-27,29H,4-5,10-11,16-25,28H2,1-3H3,(H,44,52)
InChIKeyPXBHTORLRKPPMR-UHFFFAOYSA-N
MW722.91 g/mol
LogP5.92
Rot. Bonds12

About N-[6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]-6-oxohexyl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide

N-[6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]-6-oxohexyl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide (PubChem CID 164611161) has the molecular formula C42H51FN6O4 and a molecular weight of 722.91 g/mol. Its IUPAC name is N-[6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]-6-oxohexyl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide.

Molecular Properties

Compound NameN-[6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]-6-oxohexyl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
PubChem CID164611161
Molecular FormulaC42H51FN6O4
Molecular Weight722.91 g/mol
Exact Mass722.40
IUPAC NameN-[6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]-6-oxohexyl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
SMILESCC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCCCCCC(=O)N(C)CCCN4c5ccccc5CCc5ccccc54)cn1c23
InChIInChI=1S/C42H51FN6O4/c1-29-28-53-41-38-32(26-34(43)39(41)47-24-22-45(2)23-25-47)40(51)33(27-49(29)38)42(52)44-19-10-4-5-16-37(50)46(3)20-11-21-48-35-14-8-6-12-30(35)17-18-31-13-7-9-15-36(31)48/h6-9,12-15,26-27,29H,4-5,10-11,16-25,28H2,1-3H3,(H,44,52)
InChIKeyPXBHTORLRKPPMR-UHFFFAOYSA-N
XLogP5.92
TPSA90.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.91
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]-6-oxohexyl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]-6-oxohexyl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
The IUPAC name of N-[6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]-6-oxohexyl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide (CID 164611161) is N-[6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]-6-oxohexyl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide.
What is the SMILES notation for N-[6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]-6-oxohexyl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
The canonical SMILES for N-[6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]-6-oxohexyl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide is CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCCCCCC(=O)N(C)CCCN4c5ccccc5CCc5ccccc54)cn1c23.
What is the InChIKey of N-[6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]-6-oxohexyl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
The InChIKey is PXBHTORLRKPPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51FN6O4/c1-29-28-53-41-38-32(26-34(43)39(41)47-24-22-45(2)23-25-47)40(51)33(27-49(29)38)42(52)44-19-10-4-5-16-37(50)46(3)20-11-21-48-35-14-8-6-12-30(35)17-18-31-13-7-9-15-36(31)48/h6-9,12-15,26-27,29H,4-5,10-11,16-25,28H2,1-3H3,(H,44,52).
What are the key properties of N-[6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]-6-oxohexyl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
N-[6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]-6-oxohexyl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide has a molecular weight of 722.91 g/mol, XLogP of 5.92, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]-6-oxohexyl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide is sourced from PubChem (CID 164611161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).