1-[(3R)-3-(4-fluoro-7-methylindol-1-yl)cyclohexyl]-1,4-diazepan-5-one

C20H26FN3O — CID 170159062

IUPAC1-[(3R)-3-(4-fluoro-7-methylindol-1-yl)cyclohexyl]-1,4-diazepan-5-one
SMILESCc1ccc(F)c2ccn([C@@H]3CCCC(N4CCNC(=O)CC4)C3)c12
InChIInChI=1S/C20H26FN3O/c1-14-5-6-18(21)17-7-11-24(20(14)17)16-4-2-3-15(13-16)23-10-8-19(25)22-9-12-23/h5-7,11,15-16H,2-4,8-10,12-13H2,1H3,(H,22,25)/t15?,16-/m1/s1
InChIKeyNOXPTYYNVQPMQR-OEMAIJDKSA-N
MW343.45 g/mol
LogP3.39
Rot. Bonds2

About 1-[(3R)-3-(4-fluoro-7-methylindol-1-yl)cyclohexyl]-1,4-diazepan-5-one

1-[(3R)-3-(4-fluoro-7-methylindol-1-yl)cyclohexyl]-1,4-diazepan-5-one (PubChem CID 170159062) has the molecular formula C20H26FN3O and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-[(3R)-3-(4-fluoro-7-methylindol-1-yl)cyclohexyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[(3R)-3-(4-fluoro-7-methylindol-1-yl)cyclohexyl]-1,4-diazepan-5-one
PubChem CID170159062
Molecular FormulaC20H26FN3O
Molecular Weight343.45 g/mol
Exact Mass343.21
IUPAC Name1-[(3R)-3-(4-fluoro-7-methylindol-1-yl)cyclohexyl]-1,4-diazepan-5-one
SMILESCc1ccc(F)c2ccn([C@@H]3CCCC(N4CCNC(=O)CC4)C3)c12
InChIInChI=1S/C20H26FN3O/c1-14-5-6-18(21)17-7-11-24(20(14)17)16-4-2-3-15(13-16)23-10-8-19(25)22-9-12-23/h5-7,11,15-16H,2-4,8-10,12-13H2,1H3,(H,22,25)/t15?,16-/m1/s1
InChIKeyNOXPTYYNVQPMQR-OEMAIJDKSA-N
XLogP3.39
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(4-fluoro-7-methylindol-1-yl)cyclohexyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[(3R)-3-(4-fluoro-7-methylindol-1-yl)cyclohexyl]-1,4-diazepan-5-one (CID 170159062) is 1-[(3R)-3-(4-fluoro-7-methylindol-1-yl)cyclohexyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[(3R)-3-(4-fluoro-7-methylindol-1-yl)cyclohexyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[(3R)-3-(4-fluoro-7-methylindol-1-yl)cyclohexyl]-1,4-diazepan-5-one is Cc1ccc(F)c2ccn([C@@H]3CCCC(N4CCNC(=O)CC4)C3)c12.
What is the InChIKey of 1-[(3R)-3-(4-fluoro-7-methylindol-1-yl)cyclohexyl]-1,4-diazepan-5-one?
The InChIKey is NOXPTYYNVQPMQR-OEMAIJDKSA-N. The full InChI is InChI=1S/C20H26FN3O/c1-14-5-6-18(21)17-7-11-24(20(14)17)16-4-2-3-15(13-16)23-10-8-19(25)22-9-12-23/h5-7,11,15-16H,2-4,8-10,12-13H2,1H3,(H,22,25)/t15?,16-/m1/s1.
What are the key properties of 1-[(3R)-3-(4-fluoro-7-methylindol-1-yl)cyclohexyl]-1,4-diazepan-5-one?
1-[(3R)-3-(4-fluoro-7-methylindol-1-yl)cyclohexyl]-1,4-diazepan-5-one has a molecular weight of 343.45 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(4-fluoro-7-methylindol-1-yl)cyclohexyl]-1,4-diazepan-5-one is sourced from PubChem (CID 170159062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).