1-[4-[(9S,11S)-3-methyl-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carbonyl]-1,4-diazepan-1-yl]ethanone

C24H34N4O2 — CID 51137988

IUPAC1-[4-[(9S,11S)-3-methyl-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carbonyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)[C@@H]2Cc3cn(C)c4cccc(c34)[C@H](CC(C)C)N2)CC1
InChIInChI=1S/C24H34N4O2/c1-16(2)13-20-19-7-5-8-22-23(19)18(15-26(22)4)14-21(25-20)24(30)28-10-6-9-27(11-12-28)17(3)29/h5,7-8,15-16,20-21,25H,6,9-14H2,1-4H3/t20-,21-/m0/s1
InChIKeyVOGLGEZJVPOOJM-SFTDATJTSA-N
MW410.56 g/mol
LogP2.86
Rot. Bonds3

About 1-[4-[(9S,11S)-3-methyl-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carbonyl]-1,4-diazepan-1-yl]ethanone

1-[4-[(9S,11S)-3-methyl-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carbonyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 51137988) has the molecular formula C24H34N4O2 and a molecular weight of 410.56 g/mol. Its IUPAC name is 1-[4-[(9S,11S)-3-methyl-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carbonyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(9S,11S)-3-methyl-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carbonyl]-1,4-diazepan-1-yl]ethanone
PubChem CID51137988
Molecular FormulaC24H34N4O2
Molecular Weight410.56 g/mol
Exact Mass410.27
IUPAC Name1-[4-[(9S,11S)-3-methyl-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carbonyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)[C@@H]2Cc3cn(C)c4cccc(c34)[C@H](CC(C)C)N2)CC1
InChIInChI=1S/C24H34N4O2/c1-16(2)13-20-19-7-5-8-22-23(19)18(15-26(22)4)14-21(25-20)24(30)28-10-6-9-27(11-12-28)17(3)29/h5,7-8,15-16,20-21,25H,6,9-14H2,1-4H3/t20-,21-/m0/s1
InChIKeyVOGLGEZJVPOOJM-SFTDATJTSA-N
XLogP2.86
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(9S,11S)-3-methyl-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carbonyl]-1,4-diazepan-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(9S,11S)-3-methyl-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carbonyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[(9S,11S)-3-methyl-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carbonyl]-1,4-diazepan-1-yl]ethanone (CID 51137988) is 1-[4-[(9S,11S)-3-methyl-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carbonyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(9S,11S)-3-methyl-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carbonyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[(9S,11S)-3-methyl-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carbonyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C(=O)[C@@H]2Cc3cn(C)c4cccc(c34)[C@H](CC(C)C)N2)CC1.
What is the InChIKey of 1-[4-[(9S,11S)-3-methyl-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carbonyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is VOGLGEZJVPOOJM-SFTDATJTSA-N. The full InChI is InChI=1S/C24H34N4O2/c1-16(2)13-20-19-7-5-8-22-23(19)18(15-26(22)4)14-21(25-20)24(30)28-10-6-9-27(11-12-28)17(3)29/h5,7-8,15-16,20-21,25H,6,9-14H2,1-4H3/t20-,21-/m0/s1.
What are the key properties of 1-[4-[(9S,11S)-3-methyl-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carbonyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[(9S,11S)-3-methyl-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carbonyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 410.56 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(9S,11S)-3-methyl-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carbonyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 51137988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).