3-[(2S)-2-(4-bromophenyl)morpholine-4-carbonyl]-2H-isoquinolin-1-one

C20H17BrN2O3 — CID 94975491

IUPAC3-[(2S)-2-(4-bromophenyl)morpholine-4-carbonyl]-2H-isoquinolin-1-one
SMILESO=C(c1cc2ccccc2c(=O)[nH]1)N1CCO[C@@H](c2ccc(Br)cc2)C1
InChIInChI=1S/C20H17BrN2O3/c21-15-7-5-13(6-8-15)18-12-23(9-10-26-18)20(25)17-11-14-3-1-2-4-16(14)19(24)22-17/h1-8,11,18H,9-10,12H2,(H,22,24)/t18-/m1/s1
InChIKeyKHKRYWSQJOBZRG-GOSISDBHSA-N
MW413.27 g/mol
LogP3.50
Rot. Bonds2

About 3-[(2S)-2-(4-bromophenyl)morpholine-4-carbonyl]-2H-isoquinolin-1-one

3-[(2S)-2-(4-bromophenyl)morpholine-4-carbonyl]-2H-isoquinolin-1-one (PubChem CID 94975491) has the molecular formula C20H17BrN2O3 and a molecular weight of 413.27 g/mol. Its IUPAC name is 3-[(2S)-2-(4-bromophenyl)morpholine-4-carbonyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[(2S)-2-(4-bromophenyl)morpholine-4-carbonyl]-2H-isoquinolin-1-one
PubChem CID94975491
Molecular FormulaC20H17BrN2O3
Molecular Weight413.27 g/mol
Exact Mass412.04
IUPAC Name3-[(2S)-2-(4-bromophenyl)morpholine-4-carbonyl]-2H-isoquinolin-1-one
SMILESO=C(c1cc2ccccc2c(=O)[nH]1)N1CCO[C@@H](c2ccc(Br)cc2)C1
InChIInChI=1S/C20H17BrN2O3/c21-15-7-5-13(6-8-15)18-12-23(9-10-26-18)20(25)17-11-14-3-1-2-4-16(14)19(24)22-17/h1-8,11,18H,9-10,12H2,(H,22,24)/t18-/m1/s1
InChIKeyKHKRYWSQJOBZRG-GOSISDBHSA-N
XLogP3.50
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)morpholine-4-carbonyl]-2H-isoquinolin-1-one
CID 127955758
[(2R)-2-(4-bromophenyl)morpholin-4-yl]-(1H-indol-6-yl)methanone
CID 95215393
2-[3-[2-(4-bromophenyl)morpholin-4-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 135994857
[2-(4-bromophenyl)morpholin-4-yl]-(4-fluorophenyl)methanone
CID 47913292
[2-(4-bromophenyl)morpholin-4-yl]-(3,5-dinitrophenyl)methanone
CID 60587125
[2-(4-bromophenyl)morpholin-4-yl]-(3-chlorophenyl)methanone
CID 47913302
3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2H-isoquinolin-1-one
CID 120660187
3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-2H-isoquinolin-1-one
CID 95580359
4-[(2R)-2-phenylmorpholine-4-carbonyl]-1H-quinolin-2-one
CID 31415081
1-[3-[(2R)-2-(4-bromophenyl)morpholine-4-carbonyl]phenyl]imidazolidin-2-one
CID 97077495
[2-(4-bromophenyl)morpholin-4-yl]-(2,5-difluorophenyl)methanone
CID 47913144
1,3-benzodioxol-5-yl-[2-(4-bromophenyl)morpholin-4-yl]methanone
CID 47913286

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(4-bromophenyl)morpholine-4-carbonyl]-2H-isoquinolin-1-one?
The IUPAC name of 3-[(2S)-2-(4-bromophenyl)morpholine-4-carbonyl]-2H-isoquinolin-1-one (CID 94975491) is 3-[(2S)-2-(4-bromophenyl)morpholine-4-carbonyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[(2S)-2-(4-bromophenyl)morpholine-4-carbonyl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[(2S)-2-(4-bromophenyl)morpholine-4-carbonyl]-2H-isoquinolin-1-one is O=C(c1cc2ccccc2c(=O)[nH]1)N1CCO[C@@H](c2ccc(Br)cc2)C1.
What is the InChIKey of 3-[(2S)-2-(4-bromophenyl)morpholine-4-carbonyl]-2H-isoquinolin-1-one?
The InChIKey is KHKRYWSQJOBZRG-GOSISDBHSA-N. The full InChI is InChI=1S/C20H17BrN2O3/c21-15-7-5-13(6-8-15)18-12-23(9-10-26-18)20(25)17-11-14-3-1-2-4-16(14)19(24)22-17/h1-8,11,18H,9-10,12H2,(H,22,24)/t18-/m1/s1.
What are the key properties of 3-[(2S)-2-(4-bromophenyl)morpholine-4-carbonyl]-2H-isoquinolin-1-one?
3-[(2S)-2-(4-bromophenyl)morpholine-4-carbonyl]-2H-isoquinolin-1-one has a molecular weight of 413.27 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-(4-bromophenyl)morpholine-4-carbonyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 94975491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).