(3S)-7-methoxy-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione

C24H23N3O3 — CID 90359656

IUPAC(3S)-7-methoxy-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCOc1ccc2c(c1)C(=O)N[C@@H](Cc1ccc(-c3ccnc(C)c3)cc1)C(=O)N2C
InChIInChI=1S/C24H23N3O3/c1-15-12-18(10-11-25-15)17-6-4-16(5-7-17)13-21-24(29)27(2)22-9-8-19(30-3)14-20(22)23(28)26-21/h4-12,14,21H,13H2,1-3H3,(H,26,28)/t21-/m0/s1
InChIKeyKMTBVMHGIWHOGO-NRFANRHFSA-N
MW401.47 g/mol
LogP3.38
Rot. Bonds4

About (3S)-7-methoxy-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione

(3S)-7-methoxy-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 90359656) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is (3S)-7-methoxy-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name(3S)-7-methoxy-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
PubChem CID90359656
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name(3S)-7-methoxy-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCOc1ccc2c(c1)C(=O)N[C@@H](Cc1ccc(-c3ccnc(C)c3)cc1)C(=O)N2C
InChIInChI=1S/C24H23N3O3/c1-15-12-18(10-11-25-15)17-6-4-16(5-7-17)13-21-24(29)27(2)22-9-8-19(30-3)14-20(22)23(28)26-21/h4-12,14,21H,13H2,1-3H3,(H,26,28)/t21-/m0/s1
InChIKeyKMTBVMHGIWHOGO-NRFANRHFSA-N
XLogP3.38
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-methoxy-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The IUPAC name of (3S)-7-methoxy-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione (CID 90359656) is (3S)-7-methoxy-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for (3S)-7-methoxy-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for (3S)-7-methoxy-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione is COc1ccc2c(c1)C(=O)N[C@@H](Cc1ccc(-c3ccnc(C)c3)cc1)C(=O)N2C.
What is the InChIKey of (3S)-7-methoxy-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The InChIKey is KMTBVMHGIWHOGO-NRFANRHFSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-15-12-18(10-11-25-15)17-6-4-16(5-7-17)13-21-24(29)27(2)22-9-8-19(30-3)14-20(22)23(28)26-21/h4-12,14,21H,13H2,1-3H3,(H,26,28)/t21-/m0/s1.
What are the key properties of (3S)-7-methoxy-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
(3S)-7-methoxy-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 401.47 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-methoxy-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 90359656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).