1-[1-(cyclopropylmethyl)spiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl]-3-fluoropropan-1-one

C20H27FN2O2 — CID 131691601

IUPAC1-[1-(cyclopropylmethyl)spiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl]-3-fluoropropan-1-one
SMILESO=C(CCF)N1CCC2(CC1)OCCN(CC1CC1)c1ccccc12
InChIInChI=1S/C20H27FN2O2/c21-10-7-19(24)22-11-8-20(9-12-22)17-3-1-2-4-18(17)23(13-14-25-20)15-16-5-6-16/h1-4,16H,5-15H2
InChIKeyXSNNNVSLEJLAQF-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.11
Rot. Bonds4

About 1-[1-(cyclopropylmethyl)spiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl]-3-fluoropropan-1-one

1-[1-(cyclopropylmethyl)spiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl]-3-fluoropropan-1-one (PubChem CID 131691601) has the molecular formula C20H27FN2O2 and a molecular weight of 346.45 g/mol. Its IUPAC name is 1-[1-(cyclopropylmethyl)spiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl]-3-fluoropropan-1-one.

Molecular Properties

Compound Name1-[1-(cyclopropylmethyl)spiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl]-3-fluoropropan-1-one
PubChem CID131691601
Molecular FormulaC20H27FN2O2
Molecular Weight346.45 g/mol
Exact Mass346.21
IUPAC Name1-[1-(cyclopropylmethyl)spiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl]-3-fluoropropan-1-one
SMILESO=C(CCF)N1CCC2(CC1)OCCN(CC1CC1)c1ccccc12
InChIInChI=1S/C20H27FN2O2/c21-10-7-19(24)22-11-8-20(9-12-22)17-3-1-2-4-18(17)23(13-14-25-20)15-16-5-6-16/h1-4,16H,5-15H2
InChIKeyXSNNNVSLEJLAQF-UHFFFAOYSA-N
XLogP3.11
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclopropylmethyl)spiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl]-3-fluoropropan-1-one?
The IUPAC name of 1-[1-(cyclopropylmethyl)spiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl]-3-fluoropropan-1-one (CID 131691601) is 1-[1-(cyclopropylmethyl)spiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl]-3-fluoropropan-1-one.
What is the SMILES notation for 1-[1-(cyclopropylmethyl)spiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl]-3-fluoropropan-1-one?
The canonical SMILES for 1-[1-(cyclopropylmethyl)spiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl]-3-fluoropropan-1-one is O=C(CCF)N1CCC2(CC1)OCCN(CC1CC1)c1ccccc12.
What is the InChIKey of 1-[1-(cyclopropylmethyl)spiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl]-3-fluoropropan-1-one?
The InChIKey is XSNNNVSLEJLAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O2/c21-10-7-19(24)22-11-8-20(9-12-22)17-3-1-2-4-18(17)23(13-14-25-20)15-16-5-6-16/h1-4,16H,5-15H2.
What are the key properties of 1-[1-(cyclopropylmethyl)spiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl]-3-fluoropropan-1-one?
1-[1-(cyclopropylmethyl)spiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl]-3-fluoropropan-1-one has a molecular weight of 346.45 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclopropylmethyl)spiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl]-3-fluoropropan-1-one is sourced from PubChem (CID 131691601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).