(4R)-6-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

C22H25N5O — CID 121278267

IUPAC(4R)-6-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC/N=C/C(=C\N)c1ccc2c(c1)CCN2c1cccc2c1N[C@H](C)CC(=O)N2
InChIInChI=1S/C22H25N5O/c1-14-10-21(28)26-18-4-3-5-20(22(18)25-14)27-9-8-16-11-15(6-7-19(16)27)17(12-23)13-24-2/h3-7,11-14,25H,8-10,23H2,1-2H3,(H,26,28)/b17-12+,24-13+/t14-/m1/s1
InChIKeyAXRGTJPDUYLVEM-WUOGEIHFSA-N
MW375.48 g/mol
LogP3.52
Rot. Bonds3

About (4R)-6-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

(4R)-6-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 121278267) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is (4R)-6-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-6-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID121278267
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name(4R)-6-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC/N=C/C(=C\N)c1ccc2c(c1)CCN2c1cccc2c1N[C@H](C)CC(=O)N2
InChIInChI=1S/C22H25N5O/c1-14-10-21(28)26-18-4-3-5-20(22(18)25-14)27-9-8-16-11-15(6-7-19(16)27)17(12-23)13-24-2/h3-7,11-14,25H,8-10,23H2,1-2H3,(H,26,28)/b17-12+,24-13+/t14-/m1/s1
InChIKeyAXRGTJPDUYLVEM-WUOGEIHFSA-N
XLogP3.52
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R)-6-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one with MolForge

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Related Compounds

(Difluoromethyl)-5-(1-
CID 121278266
(Difluoromethyl)-6-(1-
CID 121278277
US10206931, Example 307
CID 121278279
US10206931, Example 308
CID 121278280
(2R)-6-fluoro-2-
CID 121278328
(Difluoromethyl)-2-
CID 121278336
US10206931, Example 298
CID 121278341
US10206931, Example 309
CID 132076630
US10206931, Example 310
CID 132076699
3-(Methylamino)-1-(9-methyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)propan-1-one
CID 12685780
1-(9-Methyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-3-(propylamino)propan-1-one;hydrochloride
CID 45264084
US10206931, Example 25
CID 121278056

Frequently Asked Questions

What is the IUPAC name of (4R)-6-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-6-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 121278267) is (4R)-6-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-6-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-6-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is C/N=C/C(=C\N)c1ccc2c(c1)CCN2c1cccc2c1N[C@H](C)CC(=O)N2.
What is the InChIKey of (4R)-6-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is AXRGTJPDUYLVEM-WUOGEIHFSA-N. The full InChI is InChI=1S/C22H25N5O/c1-14-10-21(28)26-18-4-3-5-20(22(18)25-14)27-9-8-16-11-15(6-7-19(16)27)17(12-23)13-24-2/h3-7,11-14,25H,8-10,23H2,1-2H3,(H,26,28)/b17-12+,24-13+/t14-/m1/s1.
What are the key properties of (4R)-6-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
(4R)-6-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 375.48 g/mol, XLogP of 3.52, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 121278267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).