4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine

C31H30F2N4O — CID 67284733

IUPAC4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
SMILESCc1c(C=Cc2ccccc2)nc2cc(F)cc(F)c2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21
InChIInChI=1S/C31H30F2N4O/c1-20-25(10-9-21-7-5-4-6-8-21)35-26-16-22(32)15-24(33)28(26)29(20)37-19-31(2,3)30-27(37)17-23(18-34-30)36-11-13-38-14-12-36/h4-10,15-18H,11-14,19H2,1-3H3
InChIKeyWXRPCMQREDNGPF-UHFFFAOYSA-N
MW512.60 g/mol
LogP6.65
Rot. Bonds4

About 4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine

4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine (PubChem CID 67284733) has the molecular formula C31H30F2N4O and a molecular weight of 512.60 g/mol. Its IUPAC name is 4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine.

Molecular Properties

Compound Name4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
PubChem CID67284733
Molecular FormulaC31H30F2N4O
Molecular Weight512.60 g/mol
Exact Mass512.24
IUPAC Name4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
SMILESCc1c(C=Cc2ccccc2)nc2cc(F)cc(F)c2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21
InChIInChI=1S/C31H30F2N4O/c1-20-25(10-9-21-7-5-4-6-8-21)35-26-16-22(32)15-24(33)28(26)29(20)37-19-31(2,3)30-27(37)17-23(18-34-30)36-11-13-38-14-12-36/h4-10,15-18H,11-14,19H2,1-3H3
InChIKeyWXRPCMQREDNGPF-UHFFFAOYSA-N
XLogP6.65
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.60
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
The IUPAC name of 4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine (CID 67284733) is 4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine.
What is the SMILES notation for 4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
The canonical SMILES for 4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine is Cc1c(C=Cc2ccccc2)nc2cc(F)cc(F)c2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21.
What is the InChIKey of 4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
The InChIKey is WXRPCMQREDNGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N4O/c1-20-25(10-9-21-7-5-4-6-8-21)35-26-16-22(32)15-24(33)28(26)29(20)37-19-31(2,3)30-27(37)17-23(18-34-30)36-11-13-38-14-12-36/h4-10,15-18H,11-14,19H2,1-3H3.
What are the key properties of 4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine has a molecular weight of 512.60 g/mol, XLogP of 6.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine is sourced from PubChem (CID 67284733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).