(4R)-6-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

C23H27N5O — CID 147575403

IUPAC(4R)-6-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC/N=C/C(=CN)c1ccc2c(c1)N(c1cccc3c1N[C@H](C)CC(=O)N3)CCC2
InChIInChI=1S/C23H27N5O/c1-15-11-22(29)27-19-6-3-7-20(23(19)26-15)28-10-4-5-16-8-9-17(12-21(16)28)18(13-24)14-25-2/h3,6-9,12-15,26H,4-5,10-11,24H2,1-2H3,(H,27,29)/b18-13?,25-14+/t15-/m1/s1
InChIKeyGYYILDNEHHUTPX-FXAXKEROSA-N
MW389.50 g/mol
LogP3.91
Rot. Bonds3

About (4R)-6-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

(4R)-6-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 147575403) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is (4R)-6-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-6-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID147575403
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name(4R)-6-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC/N=C/C(=CN)c1ccc2c(c1)N(c1cccc3c1N[C@H](C)CC(=O)N3)CCC2
InChIInChI=1S/C23H27N5O/c1-15-11-22(29)27-19-6-3-7-20(23(19)26-15)28-10-4-5-16-8-9-17(12-21(16)28)18(13-24)14-25-2/h3,6-9,12-15,26H,4-5,10-11,24H2,1-2H3,(H,27,29)/b18-13?,25-14+/t15-/m1/s1
InChIKeyGYYILDNEHHUTPX-FXAXKEROSA-N
XLogP3.91
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (4R)-6-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one with MolForge

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Launch Full Analysis

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
US10696655, Example 81
CID 138655492
US10206931, Example 53
CID 121277666
US10206931, Example 264
CID 121277877

Frequently Asked Questions

What is the IUPAC name of (4R)-6-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-6-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 147575403) is (4R)-6-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-6-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-6-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is C/N=C/C(=CN)c1ccc2c(c1)N(c1cccc3c1N[C@H](C)CC(=O)N3)CCC2.
What is the InChIKey of (4R)-6-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is GYYILDNEHHUTPX-FXAXKEROSA-N. The full InChI is InChI=1S/C23H27N5O/c1-15-11-22(29)27-19-6-3-7-20(23(19)26-15)28-10-4-5-16-8-9-17(12-21(16)28)18(13-24)14-25-2/h3,6-9,12-15,26H,4-5,10-11,24H2,1-2H3,(H,27,29)/b18-13?,25-14+/t15-/m1/s1.
What are the key properties of (4R)-6-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
(4R)-6-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 389.50 g/mol, XLogP of 3.91, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 147575403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).