(7aS,9R,11aR)-11a-ethyl-N-(2-methyl-3-pyridinyl)spiro[6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine-9,2'-oxirane]-3-carboxamide

C24H28N2O3 — CID 86671213

IUPAC(7aS,9R,11aR)-11a-ethyl-N-(2-methyl-3-pyridinyl)spiro[6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine-9,2'-oxirane]-3-carboxamide
SMILESCC[C@@]12CC[C@]3(CO3)C[C@@H]1CCOc1cc(C(=O)Nc3cccnc3C)ccc12
InChIInChI=1S/C24H28N2O3/c1-3-24-10-9-23(15-29-23)14-18(24)8-12-28-21-13-17(6-7-19(21)24)22(27)26-20-5-4-11-25-16(20)2/h4-7,11,13,18H,3,8-10,12,14-15H2,1-2H3,(H,26,27)/t18-,23+,24+/m0/s1
InChIKeyFKZQKKYWRDOOCR-NTUVXCKYSA-N
MW392.50 g/mol
LogP4.64
Rot. Bonds3

About (7aS,9R,11aR)-11a-ethyl-N-(2-methyl-3-pyridinyl)spiro[6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine-9,2'-oxirane]-3-carboxamide

(7aS,9R,11aR)-11a-ethyl-N-(2-methyl-3-pyridinyl)spiro[6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine-9,2'-oxirane]-3-carboxamide (PubChem CID 86671213) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is (7aS,9R,11aR)-11a-ethyl-N-(2-methyl-3-pyridinyl)spiro[6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine-9,2'-oxirane]-3-carboxamide.

Molecular Properties

Compound Name(7aS,9R,11aR)-11a-ethyl-N-(2-methyl-3-pyridinyl)spiro[6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine-9,2'-oxirane]-3-carboxamide
PubChem CID86671213
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name(7aS,9R,11aR)-11a-ethyl-N-(2-methyl-3-pyridinyl)spiro[6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine-9,2'-oxirane]-3-carboxamide
SMILESCC[C@@]12CC[C@]3(CO3)C[C@@H]1CCOc1cc(C(=O)Nc3cccnc3C)ccc12
InChIInChI=1S/C24H28N2O3/c1-3-24-10-9-23(15-29-23)14-18(24)8-12-28-21-13-17(6-7-19(21)24)22(27)26-20-5-4-11-25-16(20)2/h4-7,11,13,18H,3,8-10,12,14-15H2,1-2H3,(H,26,27)/t18-,23+,24+/m0/s1
InChIKeyFKZQKKYWRDOOCR-NTUVXCKYSA-N
XLogP4.64
TPSA63.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (7aS,9R,11aR)-11a-ethyl-N-(2-methyl-3-pyridinyl)spiro[6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine-9,2'-oxirane]-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7aS,9R,11aR)-11a-ethyl-N-(2-methyl-3-pyridinyl)spiro[6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine-9,2'-oxirane]-3-carboxamide?
The IUPAC name of (7aS,9R,11aR)-11a-ethyl-N-(2-methyl-3-pyridinyl)spiro[6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine-9,2'-oxirane]-3-carboxamide (CID 86671213) is (7aS,9R,11aR)-11a-ethyl-N-(2-methyl-3-pyridinyl)spiro[6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine-9,2'-oxirane]-3-carboxamide.
What is the SMILES notation for (7aS,9R,11aR)-11a-ethyl-N-(2-methyl-3-pyridinyl)spiro[6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine-9,2'-oxirane]-3-carboxamide?
The canonical SMILES for (7aS,9R,11aR)-11a-ethyl-N-(2-methyl-3-pyridinyl)spiro[6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine-9,2'-oxirane]-3-carboxamide is CC[C@@]12CC[C@]3(CO3)C[C@@H]1CCOc1cc(C(=O)Nc3cccnc3C)ccc12.
What is the InChIKey of (7aS,9R,11aR)-11a-ethyl-N-(2-methyl-3-pyridinyl)spiro[6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine-9,2'-oxirane]-3-carboxamide?
The InChIKey is FKZQKKYWRDOOCR-NTUVXCKYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-3-24-10-9-23(15-29-23)14-18(24)8-12-28-21-13-17(6-7-19(21)24)22(27)26-20-5-4-11-25-16(20)2/h4-7,11,13,18H,3,8-10,12,14-15H2,1-2H3,(H,26,27)/t18-,23+,24+/m0/s1.
What are the key properties of (7aS,9R,11aR)-11a-ethyl-N-(2-methyl-3-pyridinyl)spiro[6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine-9,2'-oxirane]-3-carboxamide?
(7aS,9R,11aR)-11a-ethyl-N-(2-methyl-3-pyridinyl)spiro[6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine-9,2'-oxirane]-3-carboxamide has a molecular weight of 392.50 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS,9R,11aR)-11a-ethyl-N-(2-methyl-3-pyridinyl)spiro[6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine-9,2'-oxirane]-3-carboxamide is sourced from PubChem (CID 86671213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).