3-[[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methyl]-5-methyl-1,2,4-oxadiazole

C15H20N4O — CID 97074227

IUPAC3-[[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(CN2c3ccccc3N(C)CC[C@@H]2C)no1
InChIInChI=1S/C15H20N4O/c1-11-8-9-18(3)13-6-4-5-7-14(13)19(11)10-15-16-12(2)20-17-15/h4-7,11H,8-10H2,1-3H3/t11-/m0/s1
InChIKeyLXXISDRPVSPACX-NSHDSACASA-N
MW272.35 g/mol
LogP2.61
Rot. Bonds2

About 3-[[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methyl]-5-methyl-1,2,4-oxadiazole

3-[[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 97074227) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-[[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methyl]-5-methyl-1,2,4-oxadiazole
PubChem CID97074227
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC Name3-[[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(CN2c3ccccc3N(C)CC[C@@H]2C)no1
InChIInChI=1S/C15H20N4O/c1-11-8-9-18(3)13-6-4-5-7-14(13)19(11)10-15-16-12(2)20-17-15/h4-7,11H,8-10H2,1-3H3/t11-/m0/s1
InChIKeyLXXISDRPVSPACX-NSHDSACASA-N
XLogP2.61
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methyl]-5-methyl-1,2,4-oxadiazole (CID 97074227) is 3-[[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methyl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methyl]-5-methyl-1,2,4-oxadiazole is Cc1nc(CN2c3ccccc3N(C)CC[C@@H]2C)no1.
What is the InChIKey of 3-[[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is LXXISDRPVSPACX-NSHDSACASA-N. The full InChI is InChI=1S/C15H20N4O/c1-11-8-9-18(3)13-6-4-5-7-14(13)19(11)10-15-16-12(2)20-17-15/h4-7,11H,8-10H2,1-3H3/t11-/m0/s1.
What are the key properties of 3-[[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methyl]-5-methyl-1,2,4-oxadiazole?
3-[[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methyl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 272.35 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methyl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 97074227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).