1-(3-methylbutyl)-6-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]benzo[cd]indol-2-one

C28H32N4O3 — CID 18757909

IUPAC1-(3-methylbutyl)-6-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]benzo[cd]indol-2-one
SMILESCC(C)CCN1C(=O)c2cccc3c(N4CCCN(Cc5ccccc5[N+](=O)[O-])CC4)ccc1c23
InChIInChI=1S/C28H32N4O3/c1-20(2)13-16-31-26-12-11-25(22-8-5-9-23(27(22)26)28(31)33)30-15-6-14-29(17-18-30)19-21-7-3-4-10-24(21)32(34)35/h3-5,7-12,20H,6,13-19H2,1-2H3
InChIKeyAQTPSVHLUPJAKM-UHFFFAOYSA-N
MW472.59 g/mol
LogP5.47
Rot. Bonds7

About 1-(3-methylbutyl)-6-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]benzo[cd]indol-2-one

1-(3-methylbutyl)-6-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]benzo[cd]indol-2-one (PubChem CID 18757909) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is 1-(3-methylbutyl)-6-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]benzo[cd]indol-2-one.

Molecular Properties

Compound Name1-(3-methylbutyl)-6-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]benzo[cd]indol-2-one
PubChem CID18757909
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name1-(3-methylbutyl)-6-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]benzo[cd]indol-2-one
SMILESCC(C)CCN1C(=O)c2cccc3c(N4CCCN(Cc5ccccc5[N+](=O)[O-])CC4)ccc1c23
InChIInChI=1S/C28H32N4O3/c1-20(2)13-16-31-26-12-11-25(22-8-5-9-23(27(22)26)28(31)33)30-15-6-14-29(17-18-30)19-21-7-3-4-10-24(21)32(34)35/h3-5,7-12,20H,6,13-19H2,1-2H3
InChIKeyAQTPSVHLUPJAKM-UHFFFAOYSA-N
XLogP5.47
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-6-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]benzo[cd]indol-2-one?
The IUPAC name of 1-(3-methylbutyl)-6-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]benzo[cd]indol-2-one (CID 18757909) is 1-(3-methylbutyl)-6-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]benzo[cd]indol-2-one.
What is the SMILES notation for 1-(3-methylbutyl)-6-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]benzo[cd]indol-2-one?
The canonical SMILES for 1-(3-methylbutyl)-6-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]benzo[cd]indol-2-one is CC(C)CCN1C(=O)c2cccc3c(N4CCCN(Cc5ccccc5[N+](=O)[O-])CC4)ccc1c23.
What is the InChIKey of 1-(3-methylbutyl)-6-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]benzo[cd]indol-2-one?
The InChIKey is AQTPSVHLUPJAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-20(2)13-16-31-26-12-11-25(22-8-5-9-23(27(22)26)28(31)33)30-15-6-14-29(17-18-30)19-21-7-3-4-10-24(21)32(34)35/h3-5,7-12,20H,6,13-19H2,1-2H3.
What are the key properties of 1-(3-methylbutyl)-6-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]benzo[cd]indol-2-one?
1-(3-methylbutyl)-6-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]benzo[cd]indol-2-one has a molecular weight of 472.59 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-6-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]benzo[cd]indol-2-one is sourced from PubChem (CID 18757909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).