9-chloro-5-(2-fluoro-3-methoxyphenyl)-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one;ethane

C20H19ClFN3O2 — CID 144862133

IUPAC9-chloro-5-(2-fluoro-3-methoxyphenyl)-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one;ethane
SMILESCC.COc1cccc(C2=NCC(=O)Nc3c2[nH]c2ccc(Cl)cc32)c1F
InChIInChI=1S/C18H13ClFN3O2.C2H6/c1-25-13-4-2-3-10(15(13)20)16-18-17(23-14(24)8-21-16)11-7-9(19)5-6-12(11)22-18;1-2/h2-7,22H,8H2,1H3,(H,23,24);1-2H3
InChIKeyOOHWIISZOKSGLK-UHFFFAOYSA-N
MW387.84 g/mol
LogP4.78
Rot. Bonds2

About 9-chloro-5-(2-fluoro-3-methoxyphenyl)-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one;ethane

9-chloro-5-(2-fluoro-3-methoxyphenyl)-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one;ethane (PubChem CID 144862133) has the molecular formula C20H19ClFN3O2 and a molecular weight of 387.84 g/mol. Its IUPAC name is 9-chloro-5-(2-fluoro-3-methoxyphenyl)-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one;ethane.

Molecular Properties

Compound Name9-chloro-5-(2-fluoro-3-methoxyphenyl)-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one;ethane
PubChem CID144862133
Molecular FormulaC20H19ClFN3O2
Molecular Weight387.84 g/mol
Exact Mass387.11
IUPAC Name9-chloro-5-(2-fluoro-3-methoxyphenyl)-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one;ethane
SMILESCC.COc1cccc(C2=NCC(=O)Nc3c2[nH]c2ccc(Cl)cc32)c1F
InChIInChI=1S/C18H13ClFN3O2.C2H6/c1-25-13-4-2-3-10(15(13)20)16-18-17(23-14(24)8-21-16)11-7-9(19)5-6-12(11)22-18;1-2/h2-7,22H,8H2,1H3,(H,23,24);1-2H3
InChIKeyOOHWIISZOKSGLK-UHFFFAOYSA-N
XLogP4.78
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.84
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-fluorophenyl)-9-methyl-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one
CID 118155764
9-chloro-5-(2-fluorophenyl)-2-methylidene-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indole
CID 144862106
2-[5-chloro-2-(2,3-dimethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3275365
3-chloro-5-(2-fluoro-3-methoxyphenyl)-1H-pyridazin-6-one
CID 106520555
5-[3-(1-methoxyethenyl)phenyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one
CID 144862097
6-chloro-4-methoxy-1H-quinolin-2-one
CID 67443391
7-chloro-5-(3-methoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 12522161
3-chloro-5-(2-fluoro-3-methoxyphenyl)-1H-pyridazine-6-thione
CID 106520541
7-chloro-1-(2-fluoro-3-methoxyphenyl)quinazoline-2,4-dione
CID 156514105
5-[3-(2H-tetrazol-5-yl)phenyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one
CID 136927862
4-chloro-6-(2-fluoro-3-methoxyphenyl)-2-methylpyrimidine
CID 82812450
1-(4-chloro-2-methoxyphenyl)-5-(2-methoxyphenyl)naphthalene
CID 118027696

Frequently Asked Questions

What is the IUPAC name of 9-chloro-5-(2-fluoro-3-methoxyphenyl)-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one;ethane?
The IUPAC name of 9-chloro-5-(2-fluoro-3-methoxyphenyl)-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one;ethane (CID 144862133) is 9-chloro-5-(2-fluoro-3-methoxyphenyl)-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one;ethane.
What is the SMILES notation for 9-chloro-5-(2-fluoro-3-methoxyphenyl)-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one;ethane?
The canonical SMILES for 9-chloro-5-(2-fluoro-3-methoxyphenyl)-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one;ethane is CC.COc1cccc(C2=NCC(=O)Nc3c2[nH]c2ccc(Cl)cc32)c1F.
What is the InChIKey of 9-chloro-5-(2-fluoro-3-methoxyphenyl)-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one;ethane?
The InChIKey is OOHWIISZOKSGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN3O2.C2H6/c1-25-13-4-2-3-10(15(13)20)16-18-17(23-14(24)8-21-16)11-7-9(19)5-6-12(11)22-18;1-2/h2-7,22H,8H2,1H3,(H,23,24);1-2H3.
What are the key properties of 9-chloro-5-(2-fluoro-3-methoxyphenyl)-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one;ethane?
9-chloro-5-(2-fluoro-3-methoxyphenyl)-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one;ethane has a molecular weight of 387.84 g/mol, XLogP of 4.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-5-(2-fluoro-3-methoxyphenyl)-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one;ethane is sourced from PubChem (CID 144862133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).