[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone

C21H29N3O3 — CID 133123045

IUPAC[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone
SMILESCc1ccc(C)c2c(C)c(C(=O)N3CCCN([C@@H]4COC[C@H]4O)CC3)[nH]c12
InChIInChI=1S/C21H29N3O3/c1-13-5-6-14(2)19-18(13)15(3)20(22-19)21(26)24-8-4-7-23(9-10-24)16-11-27-12-17(16)25/h5-6,16-17,22,25H,4,7-12H2,1-3H3/t16-,17-/m1/s1
InChIKeyKUOKAGTXRSHNLW-IAGOWNOFSA-N
MW371.48 g/mol
LogP2.00
Rot. Bonds2

About [4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone

[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone (PubChem CID 133123045) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is [4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone
PubChem CID133123045
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone
SMILESCc1ccc(C)c2c(C)c(C(=O)N3CCCN([C@@H]4COC[C@H]4O)CC3)[nH]c12
InChIInChI=1S/C21H29N3O3/c1-13-5-6-14(2)19-18(13)15(3)20(22-19)21(26)24-8-4-7-23(9-10-24)16-11-27-12-17(16)25/h5-6,16-17,22,25H,4,7-12H2,1-3H3/t16-,17-/m1/s1
InChIKeyKUOKAGTXRSHNLW-IAGOWNOFSA-N
XLogP2.00
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone
CID 70731737
furan-2-yl-[4-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperazin-1-yl]methanone
CID 131940830
[4-(thian-4-yl)piperazin-1-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone
CID 74238897
(3-fluoro-4-methylphenyl)-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]methanone
CID 100766056
(3-fluoro-7-methylimidazo[1,2-a]pyridin-2-yl)-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone
CID 118763812
(2-ethylpyrimidin-5-yl)-[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone
CID 133115613
[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone
CID 97149989
(2,6-dimethylquinolin-4-yl)-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone
CID 70781341
[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 70741738
[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone
CID 97134757
[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
CID 91837938
[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 70779315

Frequently Asked Questions

What is the IUPAC name of [4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone?
The IUPAC name of [4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone (CID 133123045) is [4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone.
What is the SMILES notation for [4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone?
The canonical SMILES for [4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone is Cc1ccc(C)c2c(C)c(C(=O)N3CCCN([C@@H]4COC[C@H]4O)CC3)[nH]c12.
What is the InChIKey of [4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone?
The InChIKey is KUOKAGTXRSHNLW-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-13-5-6-14(2)19-18(13)15(3)20(22-19)21(26)24-8-4-7-23(9-10-24)16-11-27-12-17(16)25/h5-6,16-17,22,25H,4,7-12H2,1-3H3/t16-,17-/m1/s1.
What are the key properties of [4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone?
[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone has a molecular weight of 371.48 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone is sourced from PubChem (CID 133123045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).