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

C20H29N3O2 — CID 110245846

IUPACN-[2-[(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-2-oxoethyl]acetamide
SMILESCC(=O)NCC(=O)N1CCCC[C@@H]2[C@H]1[C@@H](c1ccccc1)CCN2C
InChIInChI=1S/C20H29N3O2/c1-15(24)21-14-19(25)23-12-7-6-10-18-20(23)17(11-13-22(18)2)16-8-4-3-5-9-16/h3-5,8-9,17-18,20H,6-7,10-14H2,1-2H3,(H,21,24)/t17-,18-,20-/m1/s1
InChIKeyDHGXFEKRCDZNLJ-QWFCFKBJSA-N
MW343.47 g/mol
LogP1.99
Rot. Bonds3

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

N-[2-[(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-2-oxoethyl]acetamide (PubChem CID 110245846) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is N-[2-[(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-2-oxoethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-2-oxoethyl]acetamide
PubChem CID110245846
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC NameN-[2-[(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-2-oxoethyl]acetamide
SMILESCC(=O)NCC(=O)N1CCCC[C@@H]2[C@H]1[C@@H](c1ccccc1)CCN2C
InChIInChI=1S/C20H29N3O2/c1-15(24)21-14-19(25)23-12-7-6-10-18-20(23)17(11-13-22(18)2)16-8-4-3-5-9-16/h3-5,8-9,17-18,20H,6-7,10-14H2,1-2H3,(H,21,24)/t17-,18-,20-/m1/s1
InChIKeyDHGXFEKRCDZNLJ-QWFCFKBJSA-N
XLogP1.99
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-2-oxoethyl]acetamide?
The IUPAC name of N-[2-[(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-2-oxoethyl]acetamide (CID 110245846) is N-[2-[(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-2-oxoethyl]acetamide.
What is the SMILES notation for N-[2-[(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-2-oxoethyl]acetamide?
The canonical SMILES for N-[2-[(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-2-oxoethyl]acetamide is CC(=O)NCC(=O)N1CCCC[C@@H]2[C@H]1[C@@H](c1ccccc1)CCN2C.
What is the InChIKey of N-[2-[(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-2-oxoethyl]acetamide?
The InChIKey is DHGXFEKRCDZNLJ-QWFCFKBJSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-15(24)21-14-19(25)23-12-7-6-10-18-20(23)17(11-13-22(18)2)16-8-4-3-5-9-16/h3-5,8-9,17-18,20H,6-7,10-14H2,1-2H3,(H,21,24)/t17-,18-,20-/m1/s1.
What are the key properties of N-[2-[(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-2-oxoethyl]acetamide?
N-[2-[(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-2-oxoethyl]acetamide has a molecular weight of 343.47 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 110245846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).