1-[1'-[(2-fluoroanilino)methyl]-7-methoxy-1-(methoxymethyl)spiro[3,4a,9,9a-tetrahydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone

C27H35FN4O3 — CID 123964577

IUPAC1-[1'-[(2-fluoroanilino)methyl]-7-methoxy-1-(methoxymethyl)spiro[3,4a,9,9a-tetrahydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone
SMILESCOCC1C2Nc3cc(OC)ccc3C2C2(CCN(CNc3ccccc3F)CC2)CN1C(C)=O
InChIInChI=1S/C27H35FN4O3/c1-18(33)32-16-27(10-12-31(13-11-27)17-29-22-7-5-4-6-21(22)28)25-20-9-8-19(35-3)14-23(20)30-26(25)24(32)15-34-2/h4-9,14,24-26,29-30H,10-13,15-17H2,1-3H3
InChIKeyLNJYCQAYOPLFPG-UHFFFAOYSA-N
MW482.60 g/mol
LogP3.74
Rot. Bonds6

About 1-[1'-[(2-fluoroanilino)methyl]-7-methoxy-1-(methoxymethyl)spiro[3,4a,9,9a-tetrahydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone

1-[1'-[(2-fluoroanilino)methyl]-7-methoxy-1-(methoxymethyl)spiro[3,4a,9,9a-tetrahydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone (PubChem CID 123964577) has the molecular formula C27H35FN4O3 and a molecular weight of 482.60 g/mol. Its IUPAC name is 1-[1'-[(2-fluoroanilino)methyl]-7-methoxy-1-(methoxymethyl)spiro[3,4a,9,9a-tetrahydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone.

Molecular Properties

Compound Name1-[1'-[(2-fluoroanilino)methyl]-7-methoxy-1-(methoxymethyl)spiro[3,4a,9,9a-tetrahydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone
PubChem CID123964577
Molecular FormulaC27H35FN4O3
Molecular Weight482.60 g/mol
Exact Mass482.27
IUPAC Name1-[1'-[(2-fluoroanilino)methyl]-7-methoxy-1-(methoxymethyl)spiro[3,4a,9,9a-tetrahydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone
SMILESCOCC1C2Nc3cc(OC)ccc3C2C2(CCN(CNc3ccccc3F)CC2)CN1C(C)=O
InChIInChI=1S/C27H35FN4O3/c1-18(33)32-16-27(10-12-31(13-11-27)17-29-22-7-5-4-6-21(22)28)25-20-9-8-19(35-3)14-23(20)30-26(25)24(32)15-34-2/h4-9,14,24-26,29-30H,10-13,15-17H2,1-3H3
InChIKeyLNJYCQAYOPLFPG-UHFFFAOYSA-N
XLogP3.74
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1'-[(2-fluoroanilino)methyl]-7-methoxy-1-(methoxymethyl)spiro[3,4a,9,9a-tetrahydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone?
The IUPAC name of 1-[1'-[(2-fluoroanilino)methyl]-7-methoxy-1-(methoxymethyl)spiro[3,4a,9,9a-tetrahydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone (CID 123964577) is 1-[1'-[(2-fluoroanilino)methyl]-7-methoxy-1-(methoxymethyl)spiro[3,4a,9,9a-tetrahydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone.
What is the SMILES notation for 1-[1'-[(2-fluoroanilino)methyl]-7-methoxy-1-(methoxymethyl)spiro[3,4a,9,9a-tetrahydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone?
The canonical SMILES for 1-[1'-[(2-fluoroanilino)methyl]-7-methoxy-1-(methoxymethyl)spiro[3,4a,9,9a-tetrahydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone is COCC1C2Nc3cc(OC)ccc3C2C2(CCN(CNc3ccccc3F)CC2)CN1C(C)=O.
What is the InChIKey of 1-[1'-[(2-fluoroanilino)methyl]-7-methoxy-1-(methoxymethyl)spiro[3,4a,9,9a-tetrahydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone?
The InChIKey is LNJYCQAYOPLFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN4O3/c1-18(33)32-16-27(10-12-31(13-11-27)17-29-22-7-5-4-6-21(22)28)25-20-9-8-19(35-3)14-23(20)30-26(25)24(32)15-34-2/h4-9,14,24-26,29-30H,10-13,15-17H2,1-3H3.
What are the key properties of 1-[1'-[(2-fluoroanilino)methyl]-7-methoxy-1-(methoxymethyl)spiro[3,4a,9,9a-tetrahydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone?
1-[1'-[(2-fluoroanilino)methyl]-7-methoxy-1-(methoxymethyl)spiro[3,4a,9,9a-tetrahydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone has a molecular weight of 482.60 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1'-[(2-fluoroanilino)methyl]-7-methoxy-1-(methoxymethyl)spiro[3,4a,9,9a-tetrahydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone is sourced from PubChem (CID 123964577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).