[(3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] piperidine-1-carboxylate

C26H29F2N3O2 — CID 53326537

IUPAC[(3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] piperidine-1-carboxylate
SMILESC[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)N1CCCCC1
InChIInChI=1S/C26H29F2N3O2/c1-15-20-19(30-26(2,3)24(15)33-25(32)31-12-5-4-6-13-31)14-18(27)21(22(20)28)17-9-7-8-16-10-11-29-23(16)17/h7-11,14-15,24,29-30H,4-6,12-13H2,1-3H3/t15-,24+/m0/s1
InChIKeyRBEHJGHOIGQTML-IZHWHUGBSA-N
MW453.53 g/mol
LogP6.41
Rot. Bonds2

About [(3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] piperidine-1-carboxylate

[(3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] piperidine-1-carboxylate (PubChem CID 53326537) has the molecular formula C26H29F2N3O2 and a molecular weight of 453.53 g/mol. Its IUPAC name is [(3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] piperidine-1-carboxylate.

Molecular Properties

Compound Name[(3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] piperidine-1-carboxylate
PubChem CID53326537
Molecular FormulaC26H29F2N3O2
Molecular Weight453.53 g/mol
Exact Mass453.22
IUPAC Name[(3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] piperidine-1-carboxylate
SMILESC[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)N1CCCCC1
InChIInChI=1S/C26H29F2N3O2/c1-15-20-19(30-26(2,3)24(15)33-25(32)31-12-5-4-6-13-31)14-18(27)21(22(20)28)17-9-7-8-16-10-11-29-23(16)17/h7-11,14-15,24,29-30H,4-6,12-13H2,1-3H3/t15-,24+/m0/s1
InChIKeyRBEHJGHOIGQTML-IZHWHUGBSA-N
XLogP6.41
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.53
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] piperidine-1-carboxylate?
The IUPAC name of [(3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] piperidine-1-carboxylate (CID 53326537) is [(3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] piperidine-1-carboxylate.
What is the SMILES notation for [(3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] piperidine-1-carboxylate?
The canonical SMILES for [(3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] piperidine-1-carboxylate is C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)N1CCCCC1.
What is the InChIKey of [(3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] piperidine-1-carboxylate?
The InChIKey is RBEHJGHOIGQTML-IZHWHUGBSA-N. The full InChI is InChI=1S/C26H29F2N3O2/c1-15-20-19(30-26(2,3)24(15)33-25(32)31-12-5-4-6-13-31)14-18(27)21(22(20)28)17-9-7-8-16-10-11-29-23(16)17/h7-11,14-15,24,29-30H,4-6,12-13H2,1-3H3/t15-,24+/m0/s1.
What are the key properties of [(3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] piperidine-1-carboxylate?
[(3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] piperidine-1-carboxylate has a molecular weight of 453.53 g/mol, XLogP of 6.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] piperidine-1-carboxylate is sourced from PubChem (CID 53326537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).