(1S,5R)-7-[(1-methylindol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C17H21N3O2 — CID 135099797

IUPAC(1S,5R)-7-[(1-methylindol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCn1ccc2c(CN3C[C@H]4COC[C@@H](C3)C(=O)N4)cccc21
InChIInChI=1S/C17H21N3O2/c1-19-6-5-15-12(3-2-4-16(15)19)7-20-8-13-10-22-11-14(9-20)18-17(13)21/h2-6,13-14H,7-11H2,1H3,(H,18,21)/t13-,14+/m1/s1
InChIKeyAIWZPEYNNKFDER-KGLIPLIRSA-N
MW299.37 g/mol
LogP1.13
Rot. Bonds2

About (1S,5R)-7-[(1-methylindol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-7-[(1-methylindol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 135099797) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is (1S,5R)-7-[(1-methylindol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-[(1-methylindol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID135099797
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name(1S,5R)-7-[(1-methylindol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCn1ccc2c(CN3C[C@H]4COC[C@@H](C3)C(=O)N4)cccc21
InChIInChI=1S/C17H21N3O2/c1-19-6-5-15-12(3-2-4-16(15)19)7-20-8-13-10-22-11-14(9-20)18-17(13)21/h2-6,13-14H,7-11H2,1H3,(H,18,21)/t13-,14+/m1/s1
InChIKeyAIWZPEYNNKFDER-KGLIPLIRSA-N
XLogP1.13
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,5R)-7-[(1-methylindol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-cyclopropyl-N-[[1-(3-methoxypropyl)-4-methylindol-3-yl]methyl]morpholine-2-carboxamide
CID 59494323
US10071974, Example 135
CID 121346724
US10577336, Example 138
CID 145742051
N-[1-(2-methoxyethyl)piperidin-4-yl]-2-(3-methylindol-1-yl)acetamide
CID 49385970
8-[(1-Methylindol-3-yl)methyl]-1,4,8-oxadiazecan-5-one
CID 110200994
[(9S,11S)-3-(cyclopropylmethyl)-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-morpholin-4-ylmethanone
CID 51138015
(9S,11S)-9-(2-methylpropyl)-N-(2-morpholin-4-ylethyl)-3-prop-2-enyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide
CID 51138116
(9S,11S)-N-(2-methoxyethyl)-9-(2-methylpropyl)-3-prop-2-enyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide
CID 51138126
[(9S,11S)-9-(2-methylpropyl)-3-prop-2-enyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-morpholin-4-ylmethanone
CID 51138130
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
[4-(2-methoxyethyl)piperazin-1-yl]-[(9S,11S)-3-methyl-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]methanone
CID 51138004
(9S,11S)-3-but-2-ynyl-N-(2-methoxyethyl)-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide
CID 51138076

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-[(1-methylindol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-[(1-methylindol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 135099797) is (1S,5R)-7-[(1-methylindol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-[(1-methylindol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-[(1-methylindol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is Cn1ccc2c(CN3C[C@H]4COC[C@@H](C3)C(=O)N4)cccc21.
What is the InChIKey of (1S,5R)-7-[(1-methylindol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is AIWZPEYNNKFDER-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-19-6-5-15-12(3-2-4-16(15)19)7-20-8-13-10-22-11-14(9-20)18-17(13)21/h2-6,13-14H,7-11H2,1H3,(H,18,21)/t13-,14+/m1/s1.
What are the key properties of (1S,5R)-7-[(1-methylindol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-[(1-methylindol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 299.37 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-[(1-methylindol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 135099797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).