1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone

C20H24N4O — CID 167785364

IUPAC1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
SMILESO=C(c1n[nH]c2c1CCCC2)N1CCCN2c3ccccc3CC2C1
InChIInChI=1S/C20H24N4O/c25-20(19-16-7-2-3-8-17(16)21-22-19)23-10-5-11-24-15(13-23)12-14-6-1-4-9-18(14)24/h1,4,6,9,15H,2-3,5,7-8,10-13H2,(H,21,22)
InChIKeyBJTUYBUCFQIHAP-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.57
Rot. Bonds1

About 1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone

1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone (PubChem CID 167785364) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is 1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone.

Molecular Properties

Compound Name1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
PubChem CID167785364
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
SMILESO=C(c1n[nH]c2c1CCCC2)N1CCCN2c3ccccc3CC2C1
InChIInChI=1S/C20H24N4O/c25-20(19-16-7-2-3-8-17(16)21-22-19)23-10-5-11-24-15(13-23)12-14-6-1-4-9-18(14)24/h1,4,6,9,15H,2-3,5,7-8,10-13H2,(H,21,22)
InChIKeyBJTUYBUCFQIHAP-UHFFFAOYSA-N
XLogP2.57
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(3-hydroxypiperidin-1-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 110889660
(2-phenylmorpholin-4-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 110629813
(3-aminopyrrolidin-1-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 112708550
(2-fluorophenyl)-[1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-yl]methanone
CID 16672636
4-[(3S)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
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CID 77090678
4-[(3R)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
CID 97202813
6-(furan-2-yl)-2-[(3R)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-yl]pyridazin-3-one
CID 95797603
[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 118880156
(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 53017418

Frequently Asked Questions

What is the IUPAC name of 1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The IUPAC name of 1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone (CID 167785364) is 1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone.
What is the SMILES notation for 1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The canonical SMILES for 1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone is O=C(c1n[nH]c2c1CCCC2)N1CCCN2c3ccccc3CC2C1.
What is the InChIKey of 1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The InChIKey is BJTUYBUCFQIHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O/c25-20(19-16-7-2-3-8-17(16)21-22-19)23-10-5-11-24-15(13-23)12-14-6-1-4-9-18(14)24/h1,4,6,9,15H,2-3,5,7-8,10-13H2,(H,21,22).
What are the key properties of 1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone has a molecular weight of 336.44 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone is sourced from PubChem (CID 167785364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).