8-chloro-4-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-methyl-1,5-dihydropyrido[3,2-b]indol-2-one;ethane

C22H22ClN3O2 — CID 144861946

IUPAC8-chloro-4-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-methyl-1,5-dihydropyrido[3,2-b]indol-2-one;ethane
SMILESCC.Cc1c(-c2ccc3c(c2)OCCN3)c2[nH]c3ccc(Cl)cc3c2[nH]c1=O
InChIInChI=1S/C20H16ClN3O2.C2H6/c1-10-17(11-2-4-15-16(8-11)26-7-6-22-15)19-18(24-20(10)25)13-9-12(21)3-5-14(13)23-19;1-2/h2-5,8-9,22-23H,6-7H2,1H3,(H,24,25);1-2H3
InChIKeyNDKLXPWLJAOPFM-UHFFFAOYSA-N
MW395.89 g/mol
LogP5.47
Rot. Bonds1

About 8-chloro-4-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-methyl-1,5-dihydropyrido[3,2-b]indol-2-one;ethane

8-chloro-4-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-methyl-1,5-dihydropyrido[3,2-b]indol-2-one;ethane (PubChem CID 144861946) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol. Its IUPAC name is 8-chloro-4-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-methyl-1,5-dihydropyrido[3,2-b]indol-2-one;ethane.

Molecular Properties

Compound Name8-chloro-4-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-methyl-1,5-dihydropyrido[3,2-b]indol-2-one;ethane
PubChem CID144861946
Molecular FormulaC22H22ClN3O2
Molecular Weight395.89 g/mol
Exact Mass395.14
IUPAC Name8-chloro-4-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-methyl-1,5-dihydropyrido[3,2-b]indol-2-one;ethane
SMILESCC.Cc1c(-c2ccc3c(c2)OCCN3)c2[nH]c3ccc(Cl)cc3c2[nH]c1=O
InChIInChI=1S/C20H16ClN3O2.C2H6/c1-10-17(11-2-4-15-16(8-11)26-7-6-22-15)19-18(24-20(10)25)13-9-12(21)3-5-14(13)23-19;1-2/h2-5,8-9,22-23H,6-7H2,1H3,(H,24,25);1-2H3
InChIKeyNDKLXPWLJAOPFM-UHFFFAOYSA-N
XLogP5.47
TPSA69.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.89
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(8-chloro-3-methyl-2-oxo-1,5-dihydropyrido[3,2-b]indol-4-yl)phenyl]-1,3-oxazolidin-2-one;ethane
CID 144861903
8-chloro-3-methyl-4-(2-methyl-4-pyridinyl)-1,5-dihydropyrido[3,2-b]indol-2-one
CID 118156406
8-chloro-3-methyl-4-(4-methylsulfinylphenyl)-1,5-dihydropyrido[3,2-b]indol-2-one
CID 144861924
8-chloro-3-methyl-4-(3-methylsulfonylphenyl)-1,5-dihydropyrido[3,2-b]indol-2-one
CID 123416407
8-chloro-4-phenyl-3-piperazin-1-yl-1,5-dihydropyrido[3,2-b]indol-2-one
CID 118156193
8-chloro-3-methyl-4-(2-methyl-4-pyridinyl)-1H-[1]benzofuro[3,2-b]pyridin-2-one;ethane
CID 144862006
8-fluoro-3-methyl-4-(3-methylsulfonylphenyl)-1,5-dihydropyrido[3,2-b]indol-2-one
CID 118156102
ethane;3-methyl-4-pyridin-3-yl-8-(trifluoromethyl)-1,5-dihydropyrido[3,2-b]indol-2-one
CID 144861937
3-methyl-4-[3-(1,2,4-oxadiazol-3-yl)phenyl]-1,5-dihydropyrido[3,2-b]indol-2-one
CID 118140094
3,4-dihydro-2H-1,4-benzoxazin-7-amine
CID 11480537
6-chloro-2-(4-fluorophenyl)-3-methyl-1H-quinolin-4-one
CID 131850822
6,7-dimethyl-3,4-dihydro-2H-1,4-benzoxazine
CID 20571249

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-methyl-1,5-dihydropyrido[3,2-b]indol-2-one;ethane?
The IUPAC name of 8-chloro-4-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-methyl-1,5-dihydropyrido[3,2-b]indol-2-one;ethane (CID 144861946) is 8-chloro-4-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-methyl-1,5-dihydropyrido[3,2-b]indol-2-one;ethane.
What is the SMILES notation for 8-chloro-4-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-methyl-1,5-dihydropyrido[3,2-b]indol-2-one;ethane?
The canonical SMILES for 8-chloro-4-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-methyl-1,5-dihydropyrido[3,2-b]indol-2-one;ethane is CC.Cc1c(-c2ccc3c(c2)OCCN3)c2[nH]c3ccc(Cl)cc3c2[nH]c1=O.
What is the InChIKey of 8-chloro-4-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-methyl-1,5-dihydropyrido[3,2-b]indol-2-one;ethane?
The InChIKey is NDKLXPWLJAOPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O2.C2H6/c1-10-17(11-2-4-15-16(8-11)26-7-6-22-15)19-18(24-20(10)25)13-9-12(21)3-5-14(13)23-19;1-2/h2-5,8-9,22-23H,6-7H2,1H3,(H,24,25);1-2H3.
What are the key properties of 8-chloro-4-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-methyl-1,5-dihydropyrido[3,2-b]indol-2-one;ethane?
8-chloro-4-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-methyl-1,5-dihydropyrido[3,2-b]indol-2-one;ethane has a molecular weight of 395.89 g/mol, XLogP of 5.47, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-methyl-1,5-dihydropyrido[3,2-b]indol-2-one;ethane is sourced from PubChem (CID 144861946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).