4-[1-[7-fluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine

C30H31FN4O3S — CID 50938826

IUPAC4-[1-[7-fluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
SMILESCc1c(-c2ccccc2S(C)(=O)=O)nc2cc(F)ccc2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21
InChIInChI=1S/C30H31FN4O3S/c1-19-27(23-7-5-6-8-26(23)39(4,36)37)33-24-15-20(31)9-10-22(24)28(19)35-18-30(2,3)29-25(35)16-21(17-32-29)34-11-13-38-14-12-34/h5-10,15-17H,11-14,18H2,1-4H3
InChIKeyKGVORULPMJDDHH-UHFFFAOYSA-N
MW546.67 g/mol
LogP5.41
Rot. Bonds4

About 4-[1-[7-fluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine

4-[1-[7-fluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine (PubChem CID 50938826) has the molecular formula C30H31FN4O3S and a molecular weight of 546.67 g/mol. Its IUPAC name is 4-[1-[7-fluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine.

Molecular Properties

Compound Name4-[1-[7-fluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
PubChem CID50938826
Molecular FormulaC30H31FN4O3S
Molecular Weight546.67 g/mol
Exact Mass546.21
IUPAC Name4-[1-[7-fluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
SMILESCc1c(-c2ccccc2S(C)(=O)=O)nc2cc(F)ccc2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21
InChIInChI=1S/C30H31FN4O3S/c1-19-27(23-7-5-6-8-26(23)39(4,36)37)33-24-15-20(31)9-10-22(24)28(19)35-18-30(2,3)29-25(35)16-21(17-32-29)34-11-13-38-14-12-34/h5-10,15-17H,11-14,18H2,1-4H3
InChIKeyKGVORULPMJDDHH-UHFFFAOYSA-N
XLogP5.41
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[7-fluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
The IUPAC name of 4-[1-[7-fluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine (CID 50938826) is 4-[1-[7-fluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine.
What is the SMILES notation for 4-[1-[7-fluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
The canonical SMILES for 4-[1-[7-fluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine is Cc1c(-c2ccccc2S(C)(=O)=O)nc2cc(F)ccc2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21.
What is the InChIKey of 4-[1-[7-fluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
The InChIKey is KGVORULPMJDDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O3S/c1-19-27(23-7-5-6-8-26(23)39(4,36)37)33-24-15-20(31)9-10-22(24)28(19)35-18-30(2,3)29-25(35)16-21(17-32-29)34-11-13-38-14-12-34/h5-10,15-17H,11-14,18H2,1-4H3.
What are the key properties of 4-[1-[7-fluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
4-[1-[7-fluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine has a molecular weight of 546.67 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[7-fluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine is sourced from PubChem (CID 50938826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).