(4aS,9aS)-4-benzyl-7-[(2-fluorophenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one

C22H25FN2O2 — CID 134806184

IUPAC(4aS,9aS)-4-benzyl-7-[(2-fluorophenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESO=C1CO[C@H]2CCN(Cc3ccccc3F)CC[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C22H25FN2O2/c23-19-9-5-4-8-18(19)15-24-12-10-20-21(11-13-24)27-16-22(26)25(20)14-17-6-2-1-3-7-17/h1-9,20-21H,10-16H2/t20-,21-/m0/s1
InChIKeyHRBWSUPQMURICI-SFTDATJTSA-N
MW368.45 g/mol
LogP3.22
Rot. Bonds4

About (4aS,9aS)-4-benzyl-7-[(2-fluorophenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one

(4aS,9aS)-4-benzyl-7-[(2-fluorophenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (PubChem CID 134806184) has the molecular formula C22H25FN2O2 and a molecular weight of 368.45 g/mol. Its IUPAC name is (4aS,9aS)-4-benzyl-7-[(2-fluorophenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one.

Molecular Properties

Compound Name(4aS,9aS)-4-benzyl-7-[(2-fluorophenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
PubChem CID134806184
Molecular FormulaC22H25FN2O2
Molecular Weight368.45 g/mol
Exact Mass368.19
IUPAC Name(4aS,9aS)-4-benzyl-7-[(2-fluorophenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESO=C1CO[C@H]2CCN(Cc3ccccc3F)CC[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C22H25FN2O2/c23-19-9-5-4-8-18(19)15-24-12-10-20-21(11-13-24)27-16-22(26)25(20)14-17-6-2-1-3-7-17/h1-9,20-21H,10-16H2/t20-,21-/m0/s1
InChIKeyHRBWSUPQMURICI-SFTDATJTSA-N
XLogP3.22
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,9aS)-4-benzyl-7-[(2-fluorophenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one with MolForge

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-methoxy-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 164851908
US10927128, Example 89
CID 135374653
US10927128, Example 71
CID 135374664
US10927128, Example 69
CID 135374765
US10927128, Example 84
CID 135374773
US10927128, Example 85
CID 135374927
US10927128, Example 70
CID 135374933
4-benzyl-7-[(2,4-difluorophenyl)methyl]-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one
CID 134807198
9-Benzyl-4-[(2-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
CID 134807706
4,9-Bis[(2-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
CID 134806234
9-[(2,4-Difluorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
CID 134806541
9-Benzyl-2-[(2,5-difluorophenyl)methyl]-6-oxa-2,9-diazaspiro[3.6]decan-8-one
CID 134809689

Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-4-benzyl-7-[(2-fluorophenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The IUPAC name of (4aS,9aS)-4-benzyl-7-[(2-fluorophenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (CID 134806184) is (4aS,9aS)-4-benzyl-7-[(2-fluorophenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one.
What is the SMILES notation for (4aS,9aS)-4-benzyl-7-[(2-fluorophenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The canonical SMILES for (4aS,9aS)-4-benzyl-7-[(2-fluorophenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is O=C1CO[C@H]2CCN(Cc3ccccc3F)CC[C@@H]2N1Cc1ccccc1.
What is the InChIKey of (4aS,9aS)-4-benzyl-7-[(2-fluorophenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The InChIKey is HRBWSUPQMURICI-SFTDATJTSA-N. The full InChI is InChI=1S/C22H25FN2O2/c23-19-9-5-4-8-18(19)15-24-12-10-20-21(11-13-24)27-16-22(26)25(20)14-17-6-2-1-3-7-17/h1-9,20-21H,10-16H2/t20-,21-/m0/s1.
What are the key properties of (4aS,9aS)-4-benzyl-7-[(2-fluorophenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
(4aS,9aS)-4-benzyl-7-[(2-fluorophenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one has a molecular weight of 368.45 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-4-benzyl-7-[(2-fluorophenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is sourced from PubChem (CID 134806184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).