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

C21H26N4O2 — CID 134809823

IUPAC(4aS,9aS)-4-(2-pyridin-3-ylethyl)-7-(pyridin-2-ylmethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESO=C1CO[C@H]2CCN(Cc3ccccn3)CC[C@@H]2N1CCc1cccnc1
InChIInChI=1S/C21H26N4O2/c26-21-16-27-20-8-12-24(15-18-5-1-2-10-23-18)11-7-19(20)25(21)13-6-17-4-3-9-22-14-17/h1-5,9-10,14,19-20H,6-8,11-13,15-16H2/t19-,20-/m0/s1
InChIKeyTVALWCMCXKHXPF-PMACEKPBSA-N
MW366.46 g/mol
LogP1.91
Rot. Bonds5

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

(4aS,9aS)-4-(2-pyridin-3-ylethyl)-7-(pyridin-2-ylmethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (PubChem CID 134809823) has the molecular formula C21H26N4O2 and a molecular weight of 366.46 g/mol. Its IUPAC name is (4aS,9aS)-4-(2-pyridin-3-ylethyl)-7-(pyridin-2-ylmethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one.

Molecular Properties

Compound Name(4aS,9aS)-4-(2-pyridin-3-ylethyl)-7-(pyridin-2-ylmethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
PubChem CID134809823
Molecular FormulaC21H26N4O2
Molecular Weight366.46 g/mol
Exact Mass366.21
IUPAC Name(4aS,9aS)-4-(2-pyridin-3-ylethyl)-7-(pyridin-2-ylmethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESO=C1CO[C@H]2CCN(Cc3ccccn3)CC[C@@H]2N1CCc1cccnc1
InChIInChI=1S/C21H26N4O2/c26-21-16-27-20-8-12-24(15-18-5-1-2-10-23-18)11-7-19(20)25(21)13-6-17-4-3-9-22-14-17/h1-5,9-10,14,19-20H,6-8,11-13,15-16H2/t19-,20-/m0/s1
InChIKeyTVALWCMCXKHXPF-PMACEKPBSA-N
XLogP1.91
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,9aS)-4-(2-pyridin-3-ylethyl)-7-(pyridin-2-ylmethyl)-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)-4-(2-pyridin-3-ylethyl)-7-(pyridin-2-ylmethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The IUPAC name of (4aS,9aS)-4-(2-pyridin-3-ylethyl)-7-(pyridin-2-ylmethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (CID 134809823) is (4aS,9aS)-4-(2-pyridin-3-ylethyl)-7-(pyridin-2-ylmethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one.
What is the SMILES notation for (4aS,9aS)-4-(2-pyridin-3-ylethyl)-7-(pyridin-2-ylmethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The canonical SMILES for (4aS,9aS)-4-(2-pyridin-3-ylethyl)-7-(pyridin-2-ylmethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is O=C1CO[C@H]2CCN(Cc3ccccn3)CC[C@@H]2N1CCc1cccnc1.
What is the InChIKey of (4aS,9aS)-4-(2-pyridin-3-ylethyl)-7-(pyridin-2-ylmethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The InChIKey is TVALWCMCXKHXPF-PMACEKPBSA-N. The full InChI is InChI=1S/C21H26N4O2/c26-21-16-27-20-8-12-24(15-18-5-1-2-10-23-18)11-7-19(20)25(21)13-6-17-4-3-9-22-14-17/h1-5,9-10,14,19-20H,6-8,11-13,15-16H2/t19-,20-/m0/s1.
What are the key properties of (4aS,9aS)-4-(2-pyridin-3-ylethyl)-7-(pyridin-2-ylmethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
(4aS,9aS)-4-(2-pyridin-3-ylethyl)-7-(pyridin-2-ylmethyl)-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 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-4-(2-pyridin-3-ylethyl)-7-(pyridin-2-ylmethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is sourced from PubChem (CID 134809823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).