(4R)-6-[3-amino-2-(methyliminomethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

C18H20N4O — CID 155073032

IUPAC(4R)-6-[3-amino-2-(methyliminomethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC/N=C/c1c(N)cccc1-c1cccc2c1N[C@H](C)CC(=O)N2
InChIInChI=1S/C18H20N4O/c1-11-9-17(23)22-16-8-4-6-13(18(16)21-11)12-5-3-7-15(19)14(12)10-20-2/h3-8,10-11,21H,9,19H2,1-2H3,(H,22,23)/b20-10+/t11-/m1/s1
InChIKeyQPCHWQKKOMHYSR-JZOCJUILSA-N
MW308.38 g/mol
LogP3.13
Rot. Bonds2

About (4R)-6-[3-amino-2-(methyliminomethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

(4R)-6-[3-amino-2-(methyliminomethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 155073032) has the molecular formula C18H20N4O and a molecular weight of 308.38 g/mol. Its IUPAC name is (4R)-6-[3-amino-2-(methyliminomethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-6-[3-amino-2-(methyliminomethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID155073032
Molecular FormulaC18H20N4O
Molecular Weight308.38 g/mol
Exact Mass308.16
IUPAC Name(4R)-6-[3-amino-2-(methyliminomethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC/N=C/c1c(N)cccc1-c1cccc2c1N[C@H](C)CC(=O)N2
InChIInChI=1S/C18H20N4O/c1-11-9-17(23)22-16-8-4-6-13(18(16)21-11)12-5-3-7-15(19)14(12)10-20-2/h3-8,10-11,21H,9,19H2,1-2H3,(H,22,23)/b20-10+/t11-/m1/s1
InChIKeyQPCHWQKKOMHYSR-JZOCJUILSA-N
XLogP3.13
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4,7,8-Trimethyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
CID 248471
US10206931, Example 49
CID 121271815
US10206931, Example 265
CID 121277887
(4R)-6-(3-fluoro-4-
CID 121278032
US10206931, Example 92
CID 121278038
US10206931, Example 223
CID 121278210
(Difluoromethyl)-5-(1-
CID 121278266
Methyl-2-oxo-1,3,4,5-
CID 121278269
(Difluoromethyl)-6-(1-
CID 121278277
US10206931, Example 307
CID 121278279
US10206931, Example 308
CID 121278280
US10206931, Example 84
CID 121278325

Frequently Asked Questions

What is the IUPAC name of (4R)-6-[3-amino-2-(methyliminomethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-6-[3-amino-2-(methyliminomethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 155073032) is (4R)-6-[3-amino-2-(methyliminomethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-6-[3-amino-2-(methyliminomethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-6-[3-amino-2-(methyliminomethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is C/N=C/c1c(N)cccc1-c1cccc2c1N[C@H](C)CC(=O)N2.
What is the InChIKey of (4R)-6-[3-amino-2-(methyliminomethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is QPCHWQKKOMHYSR-JZOCJUILSA-N. The full InChI is InChI=1S/C18H20N4O/c1-11-9-17(23)22-16-8-4-6-13(18(16)21-11)12-5-3-7-15(19)14(12)10-20-2/h3-8,10-11,21H,9,19H2,1-2H3,(H,22,23)/b20-10+/t11-/m1/s1.
What are the key properties of (4R)-6-[3-amino-2-(methyliminomethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
(4R)-6-[3-amino-2-(methyliminomethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 308.38 g/mol, XLogP of 3.13, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-[3-amino-2-(methyliminomethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 155073032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).