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

C20H24N4O2 — CID 134810244

IUPAC(4aS,9aS)-7-[(2-amino-3-pyridinyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESNc1ncccc1CN1CC[C@@H]2OCC(=O)N(c3ccccc3)[C@H]2CC1
InChIInChI=1S/C20H24N4O2/c21-20-15(5-4-10-22-20)13-23-11-8-17-18(9-12-23)26-14-19(25)24(17)16-6-2-1-3-7-16/h1-7,10,17-18H,8-9,11-14H2,(H2,21,22)/t17-,18-/m0/s1
InChIKeyWANFSAFSPDOCDL-ROUUACIJSA-N
MW352.44 g/mol
LogP2.06
Rot. Bonds3

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

(4aS,9aS)-7-[(2-amino-3-pyridinyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (PubChem CID 134810244) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is (4aS,9aS)-7-[(2-amino-3-pyridinyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one.

Molecular Properties

Compound Name(4aS,9aS)-7-[(2-amino-3-pyridinyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
PubChem CID134810244
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name(4aS,9aS)-7-[(2-amino-3-pyridinyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESNc1ncccc1CN1CC[C@@H]2OCC(=O)N(c3ccccc3)[C@H]2CC1
InChIInChI=1S/C20H24N4O2/c21-20-15(5-4-10-22-20)13-23-11-8-17-18(9-12-23)26-14-19(25)24(17)16-6-2-1-3-7-16/h1-7,10,17-18H,8-9,11-14H2,(H2,21,22)/t17-,18-/m0/s1
InChIKeyWANFSAFSPDOCDL-ROUUACIJSA-N
XLogP2.06
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,9aS)-7-[(2-amino-3-pyridinyl)methyl]-4-phenyl-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-amino-3-pyridinyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The IUPAC name of (4aS,9aS)-7-[(2-amino-3-pyridinyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (CID 134810244) is (4aS,9aS)-7-[(2-amino-3-pyridinyl)methyl]-4-phenyl-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-amino-3-pyridinyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The canonical SMILES for (4aS,9aS)-7-[(2-amino-3-pyridinyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is Nc1ncccc1CN1CC[C@@H]2OCC(=O)N(c3ccccc3)[C@H]2CC1.
What is the InChIKey of (4aS,9aS)-7-[(2-amino-3-pyridinyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The InChIKey is WANFSAFSPDOCDL-ROUUACIJSA-N. The full InChI is InChI=1S/C20H24N4O2/c21-20-15(5-4-10-22-20)13-23-11-8-17-18(9-12-23)26-14-19(25)24(17)16-6-2-1-3-7-16/h1-7,10,17-18H,8-9,11-14H2,(H2,21,22)/t17-,18-/m0/s1.
What are the key properties of (4aS,9aS)-7-[(2-amino-3-pyridinyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
(4aS,9aS)-7-[(2-amino-3-pyridinyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one has a molecular weight of 352.44 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-7-[(2-amino-3-pyridinyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is sourced from PubChem (CID 134810244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).