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

C23H25F2N5O — CID 121278266

IUPAC(4R)-6-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(difluoromethyl)-2,3-dihydroindol-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)CC2
InChIInChI=1S/C23H25F2N5O/c1-13-8-21(31)29-18-4-3-5-19(22(18)28-13)30-7-6-14-9-16(15(11-26)12-27-2)17(23(24)25)10-20(14)30/h3-5,9-13,23,28H,6-8,26H2,1-2H3,(H,29,31)/b15-11+,27-12+/t13-/m1/s1
InChIKeyXINQQUJEFKMHIC-ZJXFUGQTSA-N
MW425.48 g/mol
LogP4.46
Rot. Bonds4

About (4R)-6-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(difluoromethyl)-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]-6-(difluoromethyl)-2,3-dihydroindol-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 121278266) has the molecular formula C23H25F2N5O and a molecular weight of 425.48 g/mol. Its IUPAC name is (4R)-6-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(difluoromethyl)-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]-6-(difluoromethyl)-2,3-dihydroindol-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID121278266
Molecular FormulaC23H25F2N5O
Molecular Weight425.48 g/mol
Exact Mass425.20
IUPAC Name(4R)-6-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(difluoromethyl)-2,3-dihydroindol-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)CC2
InChIInChI=1S/C23H25F2N5O/c1-13-8-21(31)29-18-4-3-5-19(22(18)28-13)30-7-6-14-9-16(15(11-26)12-27-2)17(23(24)25)10-20(14)30/h3-5,9-13,23,28H,6-8,26H2,1-2H3,(H,29,31)/b15-11+,27-12+/t13-/m1/s1
InChIKeyXINQQUJEFKMHIC-ZJXFUGQTSA-N
XLogP4.46
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 54.46
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-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(difluoromethyl)-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]-6-(difluoromethyl)-2,3-dihydroindol-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 121278266) is (4R)-6-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(difluoromethyl)-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]-6-(difluoromethyl)-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]-6-(difluoromethyl)-2,3-dihydroindol-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)CC2.
What is the InChIKey of (4R)-6-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(difluoromethyl)-2,3-dihydroindol-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is XINQQUJEFKMHIC-ZJXFUGQTSA-N. The full InChI is InChI=1S/C23H25F2N5O/c1-13-8-21(31)29-18-4-3-5-19(22(18)28-13)30-7-6-14-9-16(15(11-26)12-27-2)17(23(24)25)10-20(14)30/h3-5,9-13,23,28H,6-8,26H2,1-2H3,(H,29,31)/b15-11+,27-12+/t13-/m1/s1.
What are the key properties of (4R)-6-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(difluoromethyl)-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]-6-(difluoromethyl)-2,3-dihydroindol-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 425.48 g/mol, XLogP of 4.46, 4 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]-6-(difluoromethyl)-2,3-dihydroindol-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 121278266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).