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

C23H27N5O — CID 92608279

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]-imidazo[1,2-a]pyrimidin-2-ylmethanone
SMILESCN1CCCC[C@@H]2[C@H]1[C@@H](c1ccccc1)CCN2C(=O)c1cn2cccnc2n1
InChIInChI=1S/C23H27N5O/c1-26-13-6-5-10-20-21(26)18(17-8-3-2-4-9-17)11-15-28(20)22(29)19-16-27-14-7-12-24-23(27)25-19/h2-4,7-9,12,14,16,18,20-21H,5-6,10-11,13,15H2,1H3/t18-,20-,21-/m1/s1
InChIKeyYTLVWTJJVQJMQX-HMXCVIKNSA-N
MW389.50 g/mol
LogP3.21
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]-imidazo[1,2-a]pyrimidin-2-ylmethanone

[(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone (PubChem CID 92608279) has the molecular formula C23H27N5O and a molecular weight of 389.50 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]-imidazo[1,2-a]pyrimidin-2-ylmethanone.

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]-imidazo[1,2-a]pyrimidin-2-ylmethanone
PubChem CID92608279
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
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]-imidazo[1,2-a]pyrimidin-2-ylmethanone
SMILESCN1CCCC[C@@H]2[C@H]1[C@@H](c1ccccc1)CCN2C(=O)c1cn2cccnc2n1
InChIInChI=1S/C23H27N5O/c1-26-13-6-5-10-20-21(26)18(17-8-3-2-4-9-17)11-15-28(20)22(29)19-16-27-14-7-12-24-23(27)25-19/h2-4,7-9,12,14,16,18,20-21H,5-6,10-11,13,15H2,1H3/t18-,20-,21-/m1/s1
InChIKeyYTLVWTJJVQJMQX-HMXCVIKNSA-N
XLogP3.21
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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]-imidazo[1,2-a]pyrimidin-2-ylmethanone 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]-imidazo[1,2-a]pyrimidin-2-ylmethanone?
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]-imidazo[1,2-a]pyrimidin-2-ylmethanone (CID 92608279) 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]-imidazo[1,2-a]pyrimidin-2-ylmethanone.
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]-imidazo[1,2-a]pyrimidin-2-ylmethanone?
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]-imidazo[1,2-a]pyrimidin-2-ylmethanone is CN1CCCC[C@@H]2[C@H]1[C@@H](c1ccccc1)CCN2C(=O)c1cn2cccnc2n1.
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]-imidazo[1,2-a]pyrimidin-2-ylmethanone?
The InChIKey is YTLVWTJJVQJMQX-HMXCVIKNSA-N. The full InChI is InChI=1S/C23H27N5O/c1-26-13-6-5-10-20-21(26)18(17-8-3-2-4-9-17)11-15-28(20)22(29)19-16-27-14-7-12-24-23(27)25-19/h2-4,7-9,12,14,16,18,20-21H,5-6,10-11,13,15H2,1H3/t18-,20-,21-/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]-imidazo[1,2-a]pyrimidin-2-ylmethanone?
[(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone has a molecular weight of 389.50 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 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]-imidazo[1,2-a]pyrimidin-2-ylmethanone is sourced from PubChem (CID 92608279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).