(2S)-4-(3-methylbutyl)-2,7-bis(2-methylpropyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one

C22H36N2O — CID 71525262

IUPAC(2S)-4-(3-methylbutyl)-2,7-bis(2-methylpropyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one
SMILESCC(C)CCN1Cc2cc(CC(C)C)ccc2N[C@@H](CC(C)C)C1=O
InChIInChI=1S/C22H36N2O/c1-15(2)9-10-24-14-19-13-18(11-16(3)4)7-8-20(19)23-21(22(24)25)12-17(5)6/h7-8,13,15-17,21,23H,9-12,14H2,1-6H3/t21-/m0/s1
InChIKeyJLACVYDBSCHWBA-NRFANRHFSA-N
MW344.54 g/mol
LogP5.10
Rot. Bonds7

About (2S)-4-(3-methylbutyl)-2,7-bis(2-methylpropyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one

(2S)-4-(3-methylbutyl)-2,7-bis(2-methylpropyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one (PubChem CID 71525262) has the molecular formula C22H36N2O and a molecular weight of 344.54 g/mol. Its IUPAC name is (2S)-4-(3-methylbutyl)-2,7-bis(2-methylpropyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one.

Molecular Properties

Compound Name(2S)-4-(3-methylbutyl)-2,7-bis(2-methylpropyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one
PubChem CID71525262
Molecular FormulaC22H36N2O
Molecular Weight344.54 g/mol
Exact Mass344.28
IUPAC Name(2S)-4-(3-methylbutyl)-2,7-bis(2-methylpropyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one
SMILESCC(C)CCN1Cc2cc(CC(C)C)ccc2N[C@@H](CC(C)C)C1=O
InChIInChI=1S/C22H36N2O/c1-15(2)9-10-24-14-19-13-18(11-16(3)4)7-8-20(19)23-21(22(24)25)12-17(5)6/h7-8,13,15-17,21,23H,9-12,14H2,1-6H3/t21-/m0/s1
InChIKeyJLACVYDBSCHWBA-NRFANRHFSA-N
XLogP5.10
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3-methylbutyl)-2,7-bis(2-methylpropyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one?
The IUPAC name of (2S)-4-(3-methylbutyl)-2,7-bis(2-methylpropyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one (CID 71525262) is (2S)-4-(3-methylbutyl)-2,7-bis(2-methylpropyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one.
What is the SMILES notation for (2S)-4-(3-methylbutyl)-2,7-bis(2-methylpropyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one?
The canonical SMILES for (2S)-4-(3-methylbutyl)-2,7-bis(2-methylpropyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one is CC(C)CCN1Cc2cc(CC(C)C)ccc2N[C@@H](CC(C)C)C1=O.
What is the InChIKey of (2S)-4-(3-methylbutyl)-2,7-bis(2-methylpropyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one?
The InChIKey is JLACVYDBSCHWBA-NRFANRHFSA-N. The full InChI is InChI=1S/C22H36N2O/c1-15(2)9-10-24-14-19-13-18(11-16(3)4)7-8-20(19)23-21(22(24)25)12-17(5)6/h7-8,13,15-17,21,23H,9-12,14H2,1-6H3/t21-/m0/s1.
What are the key properties of (2S)-4-(3-methylbutyl)-2,7-bis(2-methylpropyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one?
(2S)-4-(3-methylbutyl)-2,7-bis(2-methylpropyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one has a molecular weight of 344.54 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3-methylbutyl)-2,7-bis(2-methylpropyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one is sourced from PubChem (CID 71525262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).