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

C21H30FN3O2 — CID 134810665

IUPAC(4aS,9aS)-7-[(2-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-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]2N1CCN1CCCC1
InChIInChI=1S/C21H30FN3O2/c22-18-6-2-1-5-17(18)15-24-11-7-19-20(8-12-24)27-16-21(26)25(19)14-13-23-9-3-4-10-23/h1-2,5-6,19-20H,3-4,7-16H2/t19-,20-/m0/s1
InChIKeyMUJUWIDHDMUCFT-PMACEKPBSA-N
MW375.49 g/mol
LogP2.11
Rot. Bonds5

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

(4aS,9aS)-7-[(2-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (PubChem CID 134810665) has the molecular formula C21H30FN3O2 and a molecular weight of 375.49 g/mol. Its IUPAC name is (4aS,9aS)-7-[(2-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one.

Molecular Properties

Compound Name(4aS,9aS)-7-[(2-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
PubChem CID134810665
Molecular FormulaC21H30FN3O2
Molecular Weight375.49 g/mol
Exact Mass375.23
IUPAC Name(4aS,9aS)-7-[(2-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-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]2N1CCN1CCCC1
InChIInChI=1S/C21H30FN3O2/c22-18-6-2-1-5-17(18)15-24-11-7-19-20(8-12-24)27-16-21(26)25(19)14-13-23-9-3-4-10-23/h1-2,5-6,19-20H,3-4,7-16H2/t19-,20-/m0/s1
InChIKeyMUJUWIDHDMUCFT-PMACEKPBSA-N
XLogP2.11
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-7-[(2-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The IUPAC name of (4aS,9aS)-7-[(2-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (CID 134810665) is (4aS,9aS)-7-[(2-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one.
What is the SMILES notation for (4aS,9aS)-7-[(2-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The canonical SMILES for (4aS,9aS)-7-[(2-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-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]2N1CCN1CCCC1.
What is the InChIKey of (4aS,9aS)-7-[(2-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The InChIKey is MUJUWIDHDMUCFT-PMACEKPBSA-N. The full InChI is InChI=1S/C21H30FN3O2/c22-18-6-2-1-5-17(18)15-24-11-7-19-20(8-12-24)27-16-21(26)25(19)14-13-23-9-3-4-10-23/h1-2,5-6,19-20H,3-4,7-16H2/t19-,20-/m0/s1.
What are the key properties of (4aS,9aS)-7-[(2-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
(4aS,9aS)-7-[(2-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one has a molecular weight of 375.49 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-7-[(2-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is sourced from PubChem (CID 134810665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).