(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1'-(oxetan-3-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-5-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C31H35FN4O3 — CID 118939917

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1'-(oxetan-3-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-5-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc3c(c2)C2(CCN(C4COC4)CC2)OC3)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C31H35FN4O3/c32-28-14-20(1-3-21(28)11-25(15-33)35-30(37)29-22-5-6-24(12-22)34-29)19-2-4-23-16-39-31(27(23)13-19)7-9-36(10-8-31)26-17-38-18-26/h1-4,13-14,22,24-26,29,34H,5-12,16-18H2,(H,35,37)/t22-,24+,25-,29-/m0/s1
InChIKeyMIBKKDLVBYJWTB-AIKBEYBBSA-N
MW530.64 g/mol
LogP3.40
Rot. Bonds6

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1'-(oxetan-3-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-5-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1'-(oxetan-3-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-5-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 118939917) has the molecular formula C31H35FN4O3 and a molecular weight of 530.64 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1'-(oxetan-3-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-5-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1'-(oxetan-3-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-5-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID118939917
Molecular FormulaC31H35FN4O3
Molecular Weight530.64 g/mol
Exact Mass530.27
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1'-(oxetan-3-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-5-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc3c(c2)C2(CCN(C4COC4)CC2)OC3)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C31H35FN4O3/c32-28-14-20(1-3-21(28)11-25(15-33)35-30(37)29-22-5-6-24(12-22)34-29)19-2-4-23-16-39-31(27(23)13-19)7-9-36(10-8-31)26-17-38-18-26/h1-4,13-14,22,24-26,29,34H,5-12,16-18H2,(H,35,37)/t22-,24+,25-,29-/m0/s1
InChIKeyMIBKKDLVBYJWTB-AIKBEYBBSA-N
XLogP3.40
TPSA86.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.64
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1'-(oxetan-3-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-5-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1'-(oxetan-3-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-5-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1'-(oxetan-3-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-5-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 118939917) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1'-(oxetan-3-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-5-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1'-(oxetan-3-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-5-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1'-(oxetan-3-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-5-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#C[C@H](Cc1ccc(-c2ccc3c(c2)C2(CCN(C4COC4)CC2)OC3)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1'-(oxetan-3-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-5-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is MIBKKDLVBYJWTB-AIKBEYBBSA-N. The full InChI is InChI=1S/C31H35FN4O3/c32-28-14-20(1-3-21(28)11-25(15-33)35-30(37)29-22-5-6-24(12-22)34-29)19-2-4-23-16-39-31(27(23)13-19)7-9-36(10-8-31)26-17-38-18-26/h1-4,13-14,22,24-26,29,34H,5-12,16-18H2,(H,35,37)/t22-,24+,25-,29-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1'-(oxetan-3-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-5-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1'-(oxetan-3-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-5-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 530.64 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1'-(oxetan-3-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-5-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 118939917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).