(5aS,9aR)-1-(2-methoxyethyl)-7-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one

C19H32N4O2 — CID 110124779

IUPAC(5aS,9aR)-1-(2-methoxyethyl)-7-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
SMILESCOCCN1C(=O)CCC[C@H]2CN(Cc3c(C)nn(C)c3C)CC[C@H]21
InChIInChI=1S/C19H32N4O2/c1-14-17(15(2)21(3)20-14)13-22-9-8-18-16(12-22)6-5-7-19(24)23(18)10-11-25-4/h16,18H,5-13H2,1-4H3/t16-,18+/m0/s1
InChIKeyXZJCBDFKKTWSIP-FUHWJXTLSA-N
MW348.49 g/mol
LogP1.89
Rot. Bonds5

About (5aS,9aR)-1-(2-methoxyethyl)-7-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one

(5aS,9aR)-1-(2-methoxyethyl)-7-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one (PubChem CID 110124779) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is (5aS,9aR)-1-(2-methoxyethyl)-7-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one.

Molecular Properties

Compound Name(5aS,9aR)-1-(2-methoxyethyl)-7-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
PubChem CID110124779
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name(5aS,9aR)-1-(2-methoxyethyl)-7-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
SMILESCOCCN1C(=O)CCC[C@H]2CN(Cc3c(C)nn(C)c3C)CC[C@H]21
InChIInChI=1S/C19H32N4O2/c1-14-17(15(2)21(3)20-14)13-22-9-8-18-16(12-22)6-5-7-19(24)23(18)10-11-25-4/h16,18H,5-13H2,1-4H3/t16-,18+/m0/s1
InChIKeyXZJCBDFKKTWSIP-FUHWJXTLSA-N
XLogP1.89
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5aS,9aR)-1-(2-methoxyethyl)-7-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,9aR)-1-(2-methoxyethyl)-7-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one?
The IUPAC name of (5aS,9aR)-1-(2-methoxyethyl)-7-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one (CID 110124779) is (5aS,9aR)-1-(2-methoxyethyl)-7-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one.
What is the SMILES notation for (5aS,9aR)-1-(2-methoxyethyl)-7-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one?
The canonical SMILES for (5aS,9aR)-1-(2-methoxyethyl)-7-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one is COCCN1C(=O)CCC[C@H]2CN(Cc3c(C)nn(C)c3C)CC[C@H]21.
What is the InChIKey of (5aS,9aR)-1-(2-methoxyethyl)-7-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one?
The InChIKey is XZJCBDFKKTWSIP-FUHWJXTLSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-14-17(15(2)21(3)20-14)13-22-9-8-18-16(12-22)6-5-7-19(24)23(18)10-11-25-4/h16,18H,5-13H2,1-4H3/t16-,18+/m0/s1.
What are the key properties of (5aS,9aR)-1-(2-methoxyethyl)-7-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one?
(5aS,9aR)-1-(2-methoxyethyl)-7-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one has a molecular weight of 348.49 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aR)-1-(2-methoxyethyl)-7-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one is sourced from PubChem (CID 110124779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).