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

C25H29F2N5O — CID 121278280

IUPAC(4R)-6-[(4S)-6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC/N=C/C(=C\N)c1cc2c(cc1C(F)F)N(c1cccc3c1N[C@H](C)CC(=O)N3)CC[C@@H]2C
InChIInChI=1S/C25H29F2N5O/c1-14-7-8-32(21-6-4-5-20-24(21)30-15(2)9-23(33)31-20)22-11-19(25(26)27)18(10-17(14)22)16(12-28)13-29-3/h4-6,10-15,25,30H,7-9,28H2,1-3H3,(H,31,33)/b16-12+,29-13+/t14-,15+/m0/s1
InChIKeyXGNGYIZNPKMENU-WENADHFESA-N
MW453.54 g/mol
LogP5.41
Rot. Bonds4

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

(4R)-6-[(4S)-6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 121278280) has the molecular formula C25H29F2N5O and a molecular weight of 453.54 g/mol. Its IUPAC name is (4R)-6-[(4S)-6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-4-methyl-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-[(4S)-6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID121278280
Molecular FormulaC25H29F2N5O
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name(4R)-6-[(4S)-6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC/N=C/C(=C\N)c1cc2c(cc1C(F)F)N(c1cccc3c1N[C@H](C)CC(=O)N3)CC[C@@H]2C
InChIInChI=1S/C25H29F2N5O/c1-14-7-8-32(21-6-4-5-20-24(21)30-15(2)9-23(33)31-20)22-11-19(25(26)27)18(10-17(14)22)16(12-28)13-29-3/h4-6,10-15,25,30H,7-9,28H2,1-3H3,(H,31,33)/b16-12+,29-13+/t14-,15+/m0/s1
InChIKeyXGNGYIZNPKMENU-WENADHFESA-N
XLogP5.41
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-6-[(4S)-6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-4-methyl-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-[(4S)-6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 121278280) is (4R)-6-[(4S)-6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-4-methyl-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-[(4S)-6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-4-methyl-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-[(4S)-6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is C/N=C/C(=C\N)c1cc2c(cc1C(F)F)N(c1cccc3c1N[C@H](C)CC(=O)N3)CC[C@@H]2C.
What is the InChIKey of (4R)-6-[(4S)-6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is XGNGYIZNPKMENU-WENADHFESA-N. The full InChI is InChI=1S/C25H29F2N5O/c1-14-7-8-32(21-6-4-5-20-24(21)30-15(2)9-23(33)31-20)22-11-19(25(26)27)18(10-17(14)22)16(12-28)13-29-3/h4-6,10-15,25,30H,7-9,28H2,1-3H3,(H,31,33)/b16-12+,29-13+/t14-,15+/m0/s1.
What are the key properties of (4R)-6-[(4S)-6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
(4R)-6-[(4S)-6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 453.54 g/mol, XLogP of 5.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-[(4S)-6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 121278280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).