(4R)-6-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydropyrido[3,4-b][1,4]diazepin-2-one

C23H26F2N6O — CID 121278270

IUPAC(4R)-6-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydropyrido[3,4-b][1,4]diazepin-2-one
SMILESC/N=C/C(=C\N)c1cc2c(cc1C(F)F)N(c1nccc3c1N[C@H](C)CC(=O)N3)CCC2
InChIInChI=1S/C23H26F2N6O/c1-13-8-20(32)30-18-5-6-28-23(21(18)29-13)31-7-3-4-14-9-16(15(11-26)12-27-2)17(22(24)25)10-19(14)31/h5-6,9-13,22,29H,3-4,7-8,26H2,1-2H3,(H,30,32)/b15-11+,27-12+/t13-/m1/s1
InChIKeyZRKQVHBATBQZJV-ZJXFUGQTSA-N
MW440.50 g/mol
LogP4.25
Rot. Bonds4

About (4R)-6-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydropyrido[3,4-b][1,4]diazepin-2-one

(4R)-6-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydropyrido[3,4-b][1,4]diazepin-2-one (PubChem CID 121278270) has the molecular formula C23H26F2N6O and a molecular weight of 440.50 g/mol. Its IUPAC name is (4R)-6-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydropyrido[3,4-b][1,4]diazepin-2-one.

Molecular Properties

Compound Name(4R)-6-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydropyrido[3,4-b][1,4]diazepin-2-one
PubChem CID121278270
Molecular FormulaC23H26F2N6O
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name(4R)-6-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydropyrido[3,4-b][1,4]diazepin-2-one
SMILESC/N=C/C(=C\N)c1cc2c(cc1C(F)F)N(c1nccc3c1N[C@H](C)CC(=O)N3)CCC2
InChIInChI=1S/C23H26F2N6O/c1-13-8-20(32)30-18-5-6-28-23(21(18)29-13)31-7-3-4-14-9-16(15(11-26)12-27-2)17(22(24)25)10-19(14)31/h5-6,9-13,22,29H,3-4,7-8,26H2,1-2H3,(H,30,32)/b15-11+,27-12+/t13-/m1/s1
InChIKeyZRKQVHBATBQZJV-ZJXFUGQTSA-N
XLogP4.25
TPSA95.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R)-6-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydropyrido[3,4-b][1,4]diazepin-2-one with MolForge

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Related Compounds

Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 24
CID 57340672
N-(8-amino-6-(4-methylpyridin-3-yl)isoquinolin-3-yl)cyclopropanecarboxamide
CID 135342628
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 28
CID 57340676
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 30
CID 57340678
4-(3-(6-(dimethylamino)pyridin-3-yl)phenyl)-7-methyl-8-(trifluoromethyl)-1H-benzo[b][1,4]diazepin-2(3H)-one
CID 22318000
2-oxo-N-[1-[4-(trifluoromethyl)phenyl]propyl]-1,3-dihydropyrido[2,3-b]pyrazine-4-carboxamide
CID 117949270
N-(8-amino-7-fluoro-6-(4-methylpyridin-3-yl)isoquinolin-3-yl)cyclopropanecarboxamide
CID 135342326
N-(8-amino-6-(5-amino-4-methylpyridin-3-yl)-7-fluoroisoquinolin-3-yl)cyclopropanecarboxamide
CID 135342356
cis-N-(8-amino-6-(5-amino-4-ethylpyridin-3-yl)isoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide
CID 135342707
(1R,2R,3S)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide
CID 135342868
(1S,2S,3R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide
CID 135342935
cis-(1R,2R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135343384

Frequently Asked Questions

What is the IUPAC name of (4R)-6-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydropyrido[3,4-b][1,4]diazepin-2-one?
The IUPAC name of (4R)-6-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydropyrido[3,4-b][1,4]diazepin-2-one (CID 121278270) is (4R)-6-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydropyrido[3,4-b][1,4]diazepin-2-one.
What is the SMILES notation for (4R)-6-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydropyrido[3,4-b][1,4]diazepin-2-one?
The canonical SMILES for (4R)-6-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydropyrido[3,4-b][1,4]diazepin-2-one is C/N=C/C(=C\N)c1cc2c(cc1C(F)F)N(c1nccc3c1N[C@H](C)CC(=O)N3)CCC2.
What is the InChIKey of (4R)-6-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydropyrido[3,4-b][1,4]diazepin-2-one?
The InChIKey is ZRKQVHBATBQZJV-ZJXFUGQTSA-N. The full InChI is InChI=1S/C23H26F2N6O/c1-13-8-20(32)30-18-5-6-28-23(21(18)29-13)31-7-3-4-14-9-16(15(11-26)12-27-2)17(22(24)25)10-19(14)31/h5-6,9-13,22,29H,3-4,7-8,26H2,1-2H3,(H,30,32)/b15-11+,27-12+/t13-/m1/s1.
What are the key properties of (4R)-6-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydropyrido[3,4-b][1,4]diazepin-2-one?
(4R)-6-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydropyrido[3,4-b][1,4]diazepin-2-one has a molecular weight of 440.50 g/mol, XLogP of 4.25, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydropyrido[3,4-b][1,4]diazepin-2-one is sourced from PubChem (CID 121278270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).