[(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone

C24H32N4O — CID 92608271

IUPAC[(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
SMILESCN1CCCC[C@@H]2[C@H]1[C@@H](c1ccccc1)CCN2C(=O)c1n[nH]c2c1CCCC2
InChIInChI=1S/C24H32N4O/c1-27-15-8-7-13-21-23(27)18(17-9-3-2-4-10-17)14-16-28(21)24(29)22-19-11-5-6-12-20(19)25-26-22/h2-4,9-10,18,21,23H,5-8,11-16H2,1H3,(H,25,26)/t18-,21-,23-/m1/s1
InChIKeyYHRWZSDTGNASGZ-JMUQELJHSA-N
MW392.55 g/mol
LogP3.77
Rot. Bonds2

About [(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone

[(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone (PubChem CID 92608271) has the molecular formula C24H32N4O and a molecular weight of 392.55 g/mol. Its IUPAC name is [(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone.

Molecular Properties

Compound Name[(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
PubChem CID92608271
Molecular FormulaC24H32N4O
Molecular Weight392.55 g/mol
Exact Mass392.26
IUPAC Name[(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
SMILESCN1CCCC[C@@H]2[C@H]1[C@@H](c1ccccc1)CCN2C(=O)c1n[nH]c2c1CCCC2
InChIInChI=1S/C24H32N4O/c1-27-15-8-7-13-21-23(27)18(17-9-3-2-4-10-17)14-16-28(21)24(29)22-19-11-5-6-12-20(19)25-26-22/h2-4,9-10,18,21,23H,5-8,11-16H2,1H3,(H,25,26)/t18-,21-,23-/m1/s1
InChIKeyYHRWZSDTGNASGZ-JMUQELJHSA-N
XLogP3.77
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The IUPAC name of [(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone (CID 92608271) is [(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone.
What is the SMILES notation for [(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The canonical SMILES for [(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone is CN1CCCC[C@@H]2[C@H]1[C@@H](c1ccccc1)CCN2C(=O)c1n[nH]c2c1CCCC2.
What is the InChIKey of [(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The InChIKey is YHRWZSDTGNASGZ-JMUQELJHSA-N. The full InChI is InChI=1S/C24H32N4O/c1-27-15-8-7-13-21-23(27)18(17-9-3-2-4-10-17)14-16-28(21)24(29)22-19-11-5-6-12-20(19)25-26-22/h2-4,9-10,18,21,23H,5-8,11-16H2,1H3,(H,25,26)/t18-,21-,23-/m1/s1.
What are the key properties of [(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
[(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone has a molecular weight of 392.55 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone is sourced from PubChem (CID 92608271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).