1-(2-fluoropropan-2-yl)-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]azepine

C20H31FN2 — CID 174271096

IUPAC1-(2-fluoropropan-2-yl)-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]azepine
SMILESC[C@H]1CCCN(CC2=CN3CCCCC=C3C(C(C)(C)F)=C2)C1
InChIInChI=1S/C20H31FN2/c1-16-8-7-10-22(13-16)14-17-12-18(20(2,3)21)19-9-5-4-6-11-23(19)15-17/h9,12,15-16H,4-8,10-11,13-14H2,1-3H3/t16-/m0/s1
InChIKeyWVZZJRHDLSMNSJ-INIZCTEOSA-N
MW318.48 g/mol
LogP4.66
Rot. Bonds3

About 1-(2-fluoropropan-2-yl)-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]azepine

1-(2-fluoropropan-2-yl)-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]azepine (PubChem CID 174271096) has the molecular formula C20H31FN2 and a molecular weight of 318.48 g/mol. Its IUPAC name is 1-(2-fluoropropan-2-yl)-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]azepine.

Molecular Properties

Compound Name1-(2-fluoropropan-2-yl)-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]azepine
PubChem CID174271096
Molecular FormulaC20H31FN2
Molecular Weight318.48 g/mol
Exact Mass318.25
IUPAC Name1-(2-fluoropropan-2-yl)-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]azepine
SMILESC[C@H]1CCCN(CC2=CN3CCCCC=C3C(C(C)(C)F)=C2)C1
InChIInChI=1S/C20H31FN2/c1-16-8-7-10-22(13-16)14-17-12-18(20(2,3)21)19-9-5-4-6-11-23(19)15-17/h9,12,15-16H,4-8,10-11,13-14H2,1-3H3/t16-/m0/s1
InChIKeyWVZZJRHDLSMNSJ-INIZCTEOSA-N
XLogP4.66
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.48
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(2-fluoropropan-2-yl)-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]azepine with MolForge

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Related Compounds

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6-(2,4-difluoro-6-pent-2-enylcyclohexa-1,3-dien-1-yl)-1-pent-2-enyl-2H-pyridine
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(3S)-1-[(2E,4E)-4-fluoro-6-methylhepta-2,4,6-trien-3-yl]-3-methylpiperidine
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4-Fluoro-1-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)piperidine
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1-[2-fluoro-7-(fluoromethyl)-4-methylcyclohepta-1,3,6-trien-1-yl]-N,N-dimethylpiperidin-4-amine
CID 167025713
1-(6-Fluorocyclohexa-1,5-dien-1-yl)-4-methylpiperidine
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(4aS)-6-fluoro-1-methyl-2,3,4,4a-tetrahydrocyclohepta[b]pyridine
CID 174285173
3-(1-fluoro-1-iodoethyl)-1-methyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2H-pyridine
CID 174331441
1-(2-Fluoro-3,6-dimethylcyclohexa-1,5-dien-1-yl)piperidine
CID 176552867
1-[(3Z)-4-fluoro-5-methylhexa-1,3,5-trien-3-yl]-4-[(4-methylpiperidin-1-yl)methyl]piperidine
CID 177974533
9-ethenyl-7-[3-[4-[(Z,2Z)-2-ethylidene-5-fluorohex-3-enyl]piperidin-1-yl]propyl]-7-azabicyclo[4.3.1]deca-1,5,8-triene
CID 143503275

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoropropan-2-yl)-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]azepine?
The IUPAC name of 1-(2-fluoropropan-2-yl)-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]azepine (CID 174271096) is 1-(2-fluoropropan-2-yl)-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]azepine.
What is the SMILES notation for 1-(2-fluoropropan-2-yl)-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]azepine?
The canonical SMILES for 1-(2-fluoropropan-2-yl)-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]azepine is C[C@H]1CCCN(CC2=CN3CCCCC=C3C(C(C)(C)F)=C2)C1.
What is the InChIKey of 1-(2-fluoropropan-2-yl)-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]azepine?
The InChIKey is WVZZJRHDLSMNSJ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H31FN2/c1-16-8-7-10-22(13-16)14-17-12-18(20(2,3)21)19-9-5-4-6-11-23(19)15-17/h9,12,15-16H,4-8,10-11,13-14H2,1-3H3/t16-/m0/s1.
What are the key properties of 1-(2-fluoropropan-2-yl)-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]azepine?
1-(2-fluoropropan-2-yl)-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]azepine has a molecular weight of 318.48 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoropropan-2-yl)-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]azepine is sourced from PubChem (CID 174271096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).