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

C19H28N2O2 — CID 134806492

IUPAC(4aS,9aS)-7-[(2-methylphenyl)methyl]-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESCc1ccccc1CN1CC[C@@H]2OCC(=O)N(C(C)C)[C@H]2CC1
InChIInChI=1S/C19H28N2O2/c1-14(2)21-17-8-10-20(11-9-18(17)23-13-19(21)22)12-16-7-5-4-6-15(16)3/h4-7,14,17-18H,8-13H2,1-3H3/t17-,18-/m0/s1
InChIKeyTVVPMWGVJZQSIL-ROUUACIJSA-N
MW316.44 g/mol
LogP2.60
Rot. Bonds3

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

(4aS,9aS)-7-[(2-methylphenyl)methyl]-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (PubChem CID 134806492) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is (4aS,9aS)-7-[(2-methylphenyl)methyl]-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one.

Molecular Properties

Compound Name(4aS,9aS)-7-[(2-methylphenyl)methyl]-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
PubChem CID134806492
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name(4aS,9aS)-7-[(2-methylphenyl)methyl]-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESCc1ccccc1CN1CC[C@@H]2OCC(=O)N(C(C)C)[C@H]2CC1
InChIInChI=1S/C19H28N2O2/c1-14(2)21-17-8-10-20(11-9-18(17)23-13-19(21)22)12-16-7-5-4-6-15(16)3/h4-7,14,17-18H,8-13H2,1-3H3/t17-,18-/m0/s1
InChIKeyTVVPMWGVJZQSIL-ROUUACIJSA-N
XLogP2.60
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,9aS)-7-[(2-methylphenyl)methyl]-4-propan-2-yl-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-methylphenyl)methyl]-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The IUPAC name of (4aS,9aS)-7-[(2-methylphenyl)methyl]-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (CID 134806492) is (4aS,9aS)-7-[(2-methylphenyl)methyl]-4-propan-2-yl-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-methylphenyl)methyl]-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The canonical SMILES for (4aS,9aS)-7-[(2-methylphenyl)methyl]-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is Cc1ccccc1CN1CC[C@@H]2OCC(=O)N(C(C)C)[C@H]2CC1.
What is the InChIKey of (4aS,9aS)-7-[(2-methylphenyl)methyl]-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The InChIKey is TVVPMWGVJZQSIL-ROUUACIJSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-14(2)21-17-8-10-20(11-9-18(17)23-13-19(21)22)12-16-7-5-4-6-15(16)3/h4-7,14,17-18H,8-13H2,1-3H3/t17-,18-/m0/s1.
What are the key properties of (4aS,9aS)-7-[(2-methylphenyl)methyl]-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
(4aS,9aS)-7-[(2-methylphenyl)methyl]-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one has a molecular weight of 316.44 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-7-[(2-methylphenyl)methyl]-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is sourced from PubChem (CID 134806492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).