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

C21H26N4O2 — CID 134810201

IUPAC(4aS,9aS)-7-[(2-amino-3-pyridinyl)methyl]-4-benzyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESNc1ncccc1CN1CC[C@@H]2OCC(=O)N(Cc3ccccc3)[C@H]2CC1
InChIInChI=1S/C21H26N4O2/c22-21-17(7-4-10-23-21)14-24-11-8-18-19(9-12-24)27-15-20(26)25(18)13-16-5-2-1-3-6-16/h1-7,10,18-19H,8-9,11-15H2,(H2,22,23)/t18-,19-/m0/s1
InChIKeyJRUKVUKCNZFEHR-OALUTQOASA-N
MW366.46 g/mol
LogP2.06
Rot. Bonds4

About (4aS,9aS)-7-[(2-amino-3-pyridinyl)methyl]-4-benzyl-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-benzyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (PubChem CID 134810201) has the molecular formula C21H26N4O2 and a molecular weight of 366.46 g/mol. Its IUPAC name is (4aS,9aS)-7-[(2-amino-3-pyridinyl)methyl]-4-benzyl-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-benzyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
PubChem CID134810201
Molecular FormulaC21H26N4O2
Molecular Weight366.46 g/mol
Exact Mass366.21
IUPAC Name(4aS,9aS)-7-[(2-amino-3-pyridinyl)methyl]-4-benzyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESNc1ncccc1CN1CC[C@@H]2OCC(=O)N(Cc3ccccc3)[C@H]2CC1
InChIInChI=1S/C21H26N4O2/c22-21-17(7-4-10-23-21)14-24-11-8-18-19(9-12-24)27-15-20(26)25(18)13-16-5-2-1-3-6-16/h1-7,10,18-19H,8-9,11-15H2,(H2,22,23)/t18-,19-/m0/s1
InChIKeyJRUKVUKCNZFEHR-OALUTQOASA-N
XLogP2.06
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,9aS)-7-[(2-amino-3-pyridinyl)methyl]-4-benzyl-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-benzyl-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-benzyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (CID 134810201) is (4aS,9aS)-7-[(2-amino-3-pyridinyl)methyl]-4-benzyl-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-benzyl-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-benzyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is Nc1ncccc1CN1CC[C@@H]2OCC(=O)N(Cc3ccccc3)[C@H]2CC1.
What is the InChIKey of (4aS,9aS)-7-[(2-amino-3-pyridinyl)methyl]-4-benzyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The InChIKey is JRUKVUKCNZFEHR-OALUTQOASA-N. The full InChI is InChI=1S/C21H26N4O2/c22-21-17(7-4-10-23-21)14-24-11-8-18-19(9-12-24)27-15-20(26)25(18)13-16-5-2-1-3-6-16/h1-7,10,18-19H,8-9,11-15H2,(H2,22,23)/t18-,19-/m0/s1.
What are the key properties of (4aS,9aS)-7-[(2-amino-3-pyridinyl)methyl]-4-benzyl-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-benzyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one has a molecular weight of 366.46 g/mol, XLogP of 2.06, 4 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-benzyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is sourced from PubChem (CID 134810201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).