4-(8,10-difluoro-6-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-diethylbutan-2-amine

C24H29F2N5 — CID 21448989

IUPAC4-(8,10-difluoro-6-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-diethylbutan-2-amine
SMILESCCN(CC)C(C)CCc1nnc2n1-c1c(F)cc(F)cc1C(c1ccccc1)NC2
InChIInChI=1S/C24H29F2N5/c1-4-30(5-2)16(3)11-12-21-28-29-22-15-27-23(17-9-7-6-8-10-17)19-13-18(25)14-20(26)24(19)31(21)22/h6-10,13-14,16,23,27H,4-5,11-12,15H2,1-3H3
InChIKeyIMUBJRPSANNVMW-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.40
Rot. Bonds7

About 4-(8,10-difluoro-6-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-diethylbutan-2-amine

4-(8,10-difluoro-6-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-diethylbutan-2-amine (PubChem CID 21448989) has the molecular formula C24H29F2N5 and a molecular weight of 425.53 g/mol. Its IUPAC name is 4-(8,10-difluoro-6-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-diethylbutan-2-amine.

Molecular Properties

Compound Name4-(8,10-difluoro-6-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-diethylbutan-2-amine
PubChem CID21448989
Molecular FormulaC24H29F2N5
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name4-(8,10-difluoro-6-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-diethylbutan-2-amine
SMILESCCN(CC)C(C)CCc1nnc2n1-c1c(F)cc(F)cc1C(c1ccccc1)NC2
InChIInChI=1S/C24H29F2N5/c1-4-30(5-2)16(3)11-12-21-28-29-22-15-27-23(17-9-7-6-8-10-17)19-13-18(25)14-20(26)24(19)31(21)22/h6-10,13-14,16,23,27H,4-5,11-12,15H2,1-3H3
InChIKeyIMUBJRPSANNVMW-UHFFFAOYSA-N
XLogP4.40
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(8,10-difluoro-6-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-diethylbutan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(8,10-difluoro-6-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-diethylbutan-2-amine?
The IUPAC name of 4-(8,10-difluoro-6-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-diethylbutan-2-amine (CID 21448989) is 4-(8,10-difluoro-6-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-diethylbutan-2-amine.
What is the SMILES notation for 4-(8,10-difluoro-6-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-diethylbutan-2-amine?
The canonical SMILES for 4-(8,10-difluoro-6-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-diethylbutan-2-amine is CCN(CC)C(C)CCc1nnc2n1-c1c(F)cc(F)cc1C(c1ccccc1)NC2.
What is the InChIKey of 4-(8,10-difluoro-6-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-diethylbutan-2-amine?
The InChIKey is IMUBJRPSANNVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N5/c1-4-30(5-2)16(3)11-12-21-28-29-22-15-27-23(17-9-7-6-8-10-17)19-13-18(25)14-20(26)24(19)31(21)22/h6-10,13-14,16,23,27H,4-5,11-12,15H2,1-3H3.
What are the key properties of 4-(8,10-difluoro-6-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-diethylbutan-2-amine?
4-(8,10-difluoro-6-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-diethylbutan-2-amine has a molecular weight of 425.53 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8,10-difluoro-6-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-diethylbutan-2-amine is sourced from PubChem (CID 21448989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).