3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione

C26H23N3O3 — CID 70932849

IUPAC3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCOc1ccc2c(c1)C(=O)NC(Cc1ccc(-c3ccnc4c3C=CC4)cc1)C(=O)N2C
InChIInChI=1S/C26H23N3O3/c1-29-24-11-10-18(32-2)15-21(24)25(30)28-23(26(29)31)14-16-6-8-17(9-7-16)19-12-13-27-22-5-3-4-20(19)22/h3-4,6-13,15,23H,5,14H2,1-2H3,(H,28,30)
InChIKeyHVNBGFPNWQKNLZ-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.64
Rot. Bonds4

About 3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione

3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 70932849) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione
PubChem CID70932849
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Name3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCOc1ccc2c(c1)C(=O)NC(Cc1ccc(-c3ccnc4c3C=CC4)cc1)C(=O)N2C
InChIInChI=1S/C26H23N3O3/c1-29-24-11-10-18(32-2)15-21(24)25(30)28-23(26(29)31)14-16-6-8-17(9-7-16)19-12-13-27-22-5-3-4-20(19)22/h3-4,6-13,15,23H,5,14H2,1-2H3,(H,28,30)
InChIKeyHVNBGFPNWQKNLZ-UHFFFAOYSA-N
XLogP3.64
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione (CID 70932849) is 3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione is COc1ccc2c(c1)C(=O)NC(Cc1ccc(-c3ccnc4c3C=CC4)cc1)C(=O)N2C.
What is the InChIKey of 3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The InChIKey is HVNBGFPNWQKNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3/c1-29-24-11-10-18(32-2)15-21(24)25(30)28-23(26(29)31)14-16-6-8-17(9-7-16)19-12-13-27-22-5-3-4-20(19)22/h3-4,6-13,15,23H,5,14H2,1-2H3,(H,28,30).
What are the key properties of 3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 425.49 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 70932849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).