(3R,3'S)-N-cyclopropyl-5,6-difluoro-N-(quinolin-8-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide

C26H25F2N3O2 — CID 57390809

IUPAC(3R,3'S)-N-cyclopropyl-5,6-difluoro-N-(quinolin-8-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
SMILESO=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1cccc2cccnc12)C1CC1
InChIInChI=1S/C26H25F2N3O2/c27-22-11-18-15-33-26(20(18)12-23(22)28)8-10-29-13-21(26)25(32)31(19-6-7-19)14-17-4-1-3-16-5-2-9-30-24(16)17/h1-5,9,11-12,19,21,29H,6-8,10,13-15H2/t21-,26+/m1/s1
InChIKeyXITVKUPYTCBIOT-RLWLMLJZSA-N
MW449.50 g/mol
LogP4.04
Rot. Bonds4

About (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-(quinolin-8-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide

(3R,3'S)-N-cyclopropyl-5,6-difluoro-N-(quinolin-8-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide (PubChem CID 57390809) has the molecular formula C26H25F2N3O2 and a molecular weight of 449.50 g/mol. Its IUPAC name is (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-(quinolin-8-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide.

Molecular Properties

Compound Name(3R,3'S)-N-cyclopropyl-5,6-difluoro-N-(quinolin-8-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
PubChem CID57390809
Molecular FormulaC26H25F2N3O2
Molecular Weight449.50 g/mol
Exact Mass449.19
IUPAC Name(3R,3'S)-N-cyclopropyl-5,6-difluoro-N-(quinolin-8-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
SMILESO=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1cccc2cccnc12)C1CC1
InChIInChI=1S/C26H25F2N3O2/c27-22-11-18-15-33-26(20(18)12-23(22)28)8-10-29-13-21(26)25(32)31(19-6-7-19)14-17-4-1-3-16-5-2-9-30-24(16)17/h1-5,9,11-12,19,21,29H,6-8,10,13-15H2/t21-,26+/m1/s1
InChIKeyXITVKUPYTCBIOT-RLWLMLJZSA-N
XLogP4.04
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-(quinolin-8-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?
The IUPAC name of (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-(quinolin-8-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide (CID 57390809) is (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-(quinolin-8-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide.
What is the SMILES notation for (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-(quinolin-8-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?
The canonical SMILES for (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-(quinolin-8-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide is O=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1cccc2cccnc12)C1CC1.
What is the InChIKey of (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-(quinolin-8-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?
The InChIKey is XITVKUPYTCBIOT-RLWLMLJZSA-N. The full InChI is InChI=1S/C26H25F2N3O2/c27-22-11-18-15-33-26(20(18)12-23(22)28)8-10-29-13-21(26)25(32)31(19-6-7-19)14-17-4-1-3-16-5-2-9-30-24(16)17/h1-5,9,11-12,19,21,29H,6-8,10,13-15H2/t21-,26+/m1/s1.
What are the key properties of (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-(quinolin-8-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?
(3R,3'S)-N-cyclopropyl-5,6-difluoro-N-(quinolin-8-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide has a molecular weight of 449.50 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-(quinolin-8-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide is sourced from PubChem (CID 57390809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).