(5aS,9aR)-1-(2-methoxyethyl)-7-(4-morpholin-4-ylbut-2-enoyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one

C20H33N3O4 — CID 171147086

IUPAC(5aS,9aR)-1-(2-methoxyethyl)-7-(4-morpholin-4-ylbut-2-enoyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
SMILESCOCCN1C(=O)CCC[C@H]2CN(C(=O)C=CCN3CCOCC3)CC[C@H]21
InChIInChI=1S/C20H33N3O4/c1-26-13-12-23-18-7-9-22(16-17(18)4-2-5-20(23)25)19(24)6-3-8-21-10-14-27-15-11-21/h3,6,17-18H,2,4-5,7-16H2,1H3/t17-,18+/m0/s1
InChIKeyLGGKYHHPDNFGQG-ZWKOTPCHSA-N
MW379.50 g/mol
LogP0.75
Rot. Bonds6

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

(5aS,9aR)-1-(2-methoxyethyl)-7-(4-morpholin-4-ylbut-2-enoyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one (PubChem CID 171147086) has the molecular formula C20H33N3O4 and a molecular weight of 379.50 g/mol. Its IUPAC name is (5aS,9aR)-1-(2-methoxyethyl)-7-(4-morpholin-4-ylbut-2-enoyl)-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-(4-morpholin-4-ylbut-2-enoyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
PubChem CID171147086
Molecular FormulaC20H33N3O4
Molecular Weight379.50 g/mol
Exact Mass379.25
IUPAC Name(5aS,9aR)-1-(2-methoxyethyl)-7-(4-morpholin-4-ylbut-2-enoyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
SMILESCOCCN1C(=O)CCC[C@H]2CN(C(=O)C=CCN3CCOCC3)CC[C@H]21
InChIInChI=1S/C20H33N3O4/c1-26-13-12-23-18-7-9-22(16-17(18)4-2-5-20(23)25)19(24)6-3-8-21-10-14-27-15-11-21/h3,6,17-18H,2,4-5,7-16H2,1H3/t17-,18+/m0/s1
InChIKeyLGGKYHHPDNFGQG-ZWKOTPCHSA-N
XLogP0.75
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5aS,9aR)-1-(2-methoxyethyl)-7-(4-morpholin-4-ylbut-2-enoyl)-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-(4-morpholin-4-ylbut-2-enoyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one (CID 171147086) is (5aS,9aR)-1-(2-methoxyethyl)-7-(4-morpholin-4-ylbut-2-enoyl)-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-(4-morpholin-4-ylbut-2-enoyl)-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-(4-morpholin-4-ylbut-2-enoyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one is COCCN1C(=O)CCC[C@H]2CN(C(=O)C=CCN3CCOCC3)CC[C@H]21.
What is the InChIKey of (5aS,9aR)-1-(2-methoxyethyl)-7-(4-morpholin-4-ylbut-2-enoyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one?
The InChIKey is LGGKYHHPDNFGQG-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H33N3O4/c1-26-13-12-23-18-7-9-22(16-17(18)4-2-5-20(23)25)19(24)6-3-8-21-10-14-27-15-11-21/h3,6,17-18H,2,4-5,7-16H2,1H3/t17-,18+/m0/s1.
What are the key properties of (5aS,9aR)-1-(2-methoxyethyl)-7-(4-morpholin-4-ylbut-2-enoyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one?
(5aS,9aR)-1-(2-methoxyethyl)-7-(4-morpholin-4-ylbut-2-enoyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one has a molecular weight of 379.50 g/mol, XLogP of 0.75, 6 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-(4-morpholin-4-ylbut-2-enoyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one is sourced from PubChem (CID 171147086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).