1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(4-fluorophenyl)ethanone

C19H25FN2O2 — CID 97476991

IUPAC1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1)N1C[C@@H]2CN(CC3CC3)CCO[C@@H]2C1
InChIInChI=1S/C19H25FN2O2/c20-17-5-3-14(4-6-17)9-19(23)22-12-16-11-21(10-15-1-2-15)7-8-24-18(16)13-22/h3-6,15-16,18H,1-2,7-13H2/t16-,18+/m0/s1
InChIKeyKBDUVTHDXFEVRO-FUHWJXTLSA-N
MW332.42 g/mol
LogP1.94
Rot. Bonds4

About 1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(4-fluorophenyl)ethanone

1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 97476991) has the molecular formula C19H25FN2O2 and a molecular weight of 332.42 g/mol. Its IUPAC name is 1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(4-fluorophenyl)ethanone
PubChem CID97476991
Molecular FormulaC19H25FN2O2
Molecular Weight332.42 g/mol
Exact Mass332.19
IUPAC Name1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1)N1C[C@@H]2CN(CC3CC3)CCO[C@@H]2C1
InChIInChI=1S/C19H25FN2O2/c20-17-5-3-14(4-6-17)9-19(23)22-12-16-11-21(10-15-1-2-15)7-8-24-18(16)13-22/h3-6,15-16,18H,1-2,7-13H2/t16-,18+/m0/s1
InChIKeyKBDUVTHDXFEVRO-FUHWJXTLSA-N
XLogP1.94
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(4-fluorophenyl)ethanone (CID 97476991) is 1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(4-fluorophenyl)ethanone is O=C(Cc1ccc(F)cc1)N1C[C@@H]2CN(CC3CC3)CCO[C@@H]2C1.
What is the InChIKey of 1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is KBDUVTHDXFEVRO-FUHWJXTLSA-N. The full InChI is InChI=1S/C19H25FN2O2/c20-17-5-3-14(4-6-17)9-19(23)22-12-16-11-21(10-15-1-2-15)7-8-24-18(16)13-22/h3-6,15-16,18H,1-2,7-13H2/t16-,18+/m0/s1.
What are the key properties of 1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(4-fluorophenyl)ethanone?
1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 332.42 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 97476991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).