8-[(8S)-7-benzyl-8-methyl-5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine

C30H29N3O — CID 163830996

IUPAC8-[(8S)-7-benzyl-8-methyl-5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(n1)oc1c(N3c4ncccc4CCC(Cc4ccccc4)[C@@H]3C)c(C)ccc12
InChIInChI=1S/C30H29N3O/c1-19-11-15-25-26-16-12-20(2)32-30(26)34-28(25)27(19)33-21(3)24(18-22-8-5-4-6-9-22)14-13-23-10-7-17-31-29(23)33/h4-12,15-17,21,24H,13-14,18H2,1-3H3/t21-,24?/m0/s1
InChIKeyODPUNKKHMURFPG-XEGCMXMBSA-N
MW447.58 g/mol
LogP7.32
Rot. Bonds3

About 8-[(8S)-7-benzyl-8-methyl-5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine

8-[(8S)-7-benzyl-8-methyl-5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 163830996) has the molecular formula C30H29N3O and a molecular weight of 447.58 g/mol. Its IUPAC name is 8-[(8S)-7-benzyl-8-methyl-5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name8-[(8S)-7-benzyl-8-methyl-5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
PubChem CID163830996
Molecular FormulaC30H29N3O
Molecular Weight447.58 g/mol
Exact Mass447.23
IUPAC Name8-[(8S)-7-benzyl-8-methyl-5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(n1)oc1c(N3c4ncccc4CCC(Cc4ccccc4)[C@@H]3C)c(C)ccc12
InChIInChI=1S/C30H29N3O/c1-19-11-15-25-26-16-12-20(2)32-30(26)34-28(25)27(19)33-21(3)24(18-22-8-5-4-6-9-22)14-13-23-10-7-17-31-29(23)33/h4-12,15-17,21,24H,13-14,18H2,1-3H3/t21-,24?/m0/s1
InChIKeyODPUNKKHMURFPG-XEGCMXMBSA-N
XLogP7.32
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-[(8S)-7-benzyl-8-methyl-5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine with MolForge

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Related Compounds

8-(2,3-dimethyl-4,5-dihydro-2H-1,3-benzodiazepin-1-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 162296453
2,7-dimethyl-8-[(2S)-2-methyl-1-propan-2-yl-2,3-dihydropyrido[2,3-b]pyrazin-4-yl]-[1]benzofuro[2,3-b]pyridine
CID 152967807
8-[(2R)-3-(2-deuteriopropan-2-yl)-2-methyl-2H-imidazo[4,5-b]pyridin-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 158578666
2,7-dimethyl-8-(2-methyl-3-propan-2-yl-2H-imidazo[4,5-b]pyrazin-1-yl)-[1]benzofuro[2,3-b]pyridine
CID 148769561
8-(1,2-dimethyl-2H-imidazo[4,5-b]pyrazin-3-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(1,2-dimethyl-2H-imidazo[4,5-b]pyridin-3-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(2,3-dimethyl-2H-imidazo[4,5-b]pyridin-1-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(2-methyl-3-phenyl-2H-benzimidazol-1-yl)-[1]benzofuro[2,3-b]pyridine
CID 162296553
2,7-dimethyl-8-[(11S)-11-methyl-1,10-diazatricyclo[7.2.2.02,7]trideca-2,4,6-trien-10-yl]-[1]benzofuro[2,3-b]pyridine
CID 137454333
2,7-dimethyl-8-[(3S)-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 137454842
2,7-dimethyl-8-(11-methyl-1,10-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-yl)-[1]benzofuro[2,3-b]pyridine
CID 162296382
8-(5,5-dideuterio-1,2-dimethyl-2,4-dihydro-1,3-benzodiazepin-3-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 162296388
bis(8-[3-(2-deuteriopropan-2-yl)-2-methyl-2H-benzimidazol-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine);8-[1-(2-deuteriopropan-2-yl)-2-methyl-2H-imidazo[4,5-b]pyridin-3-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[2-methyl-1-(trideuteriomethyl)-2H-imidazo[4,5-b]pyridin-3-yl]-[1]benzofuro[2,3-b]pyridine
CID 162301832
CID 140884084
CID 140884084
CID 140884132
CID 140884132

Frequently Asked Questions

What is the IUPAC name of 8-[(8S)-7-benzyl-8-methyl-5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 8-[(8S)-7-benzyl-8-methyl-5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine (CID 163830996) is 8-[(8S)-7-benzyl-8-methyl-5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 8-[(8S)-7-benzyl-8-methyl-5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 8-[(8S)-7-benzyl-8-methyl-5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(n1)oc1c(N3c4ncccc4CCC(Cc4ccccc4)[C@@H]3C)c(C)ccc12.
What is the InChIKey of 8-[(8S)-7-benzyl-8-methyl-5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
The InChIKey is ODPUNKKHMURFPG-XEGCMXMBSA-N. The full InChI is InChI=1S/C30H29N3O/c1-19-11-15-25-26-16-12-20(2)32-30(26)34-28(25)27(19)33-21(3)24(18-22-8-5-4-6-9-22)14-13-23-10-7-17-31-29(23)33/h4-12,15-17,21,24H,13-14,18H2,1-3H3/t21-,24?/m0/s1.
What are the key properties of 8-[(8S)-7-benzyl-8-methyl-5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
8-[(8S)-7-benzyl-8-methyl-5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 447.58 g/mol, XLogP of 7.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(8S)-7-benzyl-8-methyl-5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 163830996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).