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

C17H24ClN3O2 — CID 134808246

IUPAC(4aS,9aS)-7-[(3-chloro-4-pyridinyl)methyl]-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESCC(C)N1C(=O)CO[C@H]2CCN(Cc3ccncc3Cl)CC[C@@H]21
InChIInChI=1S/C17H24ClN3O2/c1-12(2)21-15-4-7-20(8-5-16(15)23-11-17(21)22)10-13-3-6-19-9-14(13)18/h3,6,9,12,15-16H,4-5,7-8,10-11H2,1-2H3/t15-,16-/m0/s1
InChIKeyHCJNGPFUKLFVBO-HOTGVXAUSA-N
MW337.85 g/mol
LogP2.34
Rot. Bonds3

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

(4aS,9aS)-7-[(3-chloro-4-pyridinyl)methyl]-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (PubChem CID 134808246) has the molecular formula C17H24ClN3O2 and a molecular weight of 337.85 g/mol. Its IUPAC name is (4aS,9aS)-7-[(3-chloro-4-pyridinyl)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-[(3-chloro-4-pyridinyl)methyl]-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
PubChem CID134808246
Molecular FormulaC17H24ClN3O2
Molecular Weight337.85 g/mol
Exact Mass337.16
IUPAC Name(4aS,9aS)-7-[(3-chloro-4-pyridinyl)methyl]-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESCC(C)N1C(=O)CO[C@H]2CCN(Cc3ccncc3Cl)CC[C@@H]21
InChIInChI=1S/C17H24ClN3O2/c1-12(2)21-15-4-7-20(8-5-16(15)23-11-17(21)22)10-13-3-6-19-9-14(13)18/h3,6,9,12,15-16H,4-5,7-8,10-11H2,1-2H3/t15-,16-/m0/s1
InChIKeyHCJNGPFUKLFVBO-HOTGVXAUSA-N
XLogP2.34
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,9aS)-7-[(3-chloro-4-pyridinyl)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-[(3-chloro-4-pyridinyl)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-[(3-chloro-4-pyridinyl)methyl]-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (CID 134808246) is (4aS,9aS)-7-[(3-chloro-4-pyridinyl)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-[(3-chloro-4-pyridinyl)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-[(3-chloro-4-pyridinyl)methyl]-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is CC(C)N1C(=O)CO[C@H]2CCN(Cc3ccncc3Cl)CC[C@@H]21.
What is the InChIKey of (4aS,9aS)-7-[(3-chloro-4-pyridinyl)methyl]-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The InChIKey is HCJNGPFUKLFVBO-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H24ClN3O2/c1-12(2)21-15-4-7-20(8-5-16(15)23-11-17(21)22)10-13-3-6-19-9-14(13)18/h3,6,9,12,15-16H,4-5,7-8,10-11H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of (4aS,9aS)-7-[(3-chloro-4-pyridinyl)methyl]-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
(4aS,9aS)-7-[(3-chloro-4-pyridinyl)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 337.85 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-7-[(3-chloro-4-pyridinyl)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 134808246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).