(2S)-8-amino-7-[(E)-but-1-enyl]-4-(3-methylbutyl)-2-(2-methylpropyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one

C22H35N3O — CID 71524619

IUPAC(2S)-8-amino-7-[(E)-but-1-enyl]-4-(3-methylbutyl)-2-(2-methylpropyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one
SMILESCC/C=C/c1cc2c(cc1N)N[C@@H](CC(C)C)C(=O)N(CCC(C)C)C2
InChIInChI=1S/C22H35N3O/c1-6-7-8-17-12-18-14-25(10-9-15(2)3)22(26)21(11-16(4)5)24-20(18)13-19(17)23/h7-8,12-13,15-16,21,24H,6,9-11,14,23H2,1-5H3/b8-7+/t21-/m0/s1
InChIKeyPZDMWOGAQQZXGY-CQQBXOTJSA-N
MW357.54 g/mol
LogP4.91
Rot. Bonds7

About (2S)-8-amino-7-[(E)-but-1-enyl]-4-(3-methylbutyl)-2-(2-methylpropyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one

(2S)-8-amino-7-[(E)-but-1-enyl]-4-(3-methylbutyl)-2-(2-methylpropyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one (PubChem CID 71524619) has the molecular formula C22H35N3O and a molecular weight of 357.54 g/mol. Its IUPAC name is (2S)-8-amino-7-[(E)-but-1-enyl]-4-(3-methylbutyl)-2-(2-methylpropyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one.

Molecular Properties

Compound Name(2S)-8-amino-7-[(E)-but-1-enyl]-4-(3-methylbutyl)-2-(2-methylpropyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one
PubChem CID71524619
Molecular FormulaC22H35N3O
Molecular Weight357.54 g/mol
Exact Mass357.28
IUPAC Name(2S)-8-amino-7-[(E)-but-1-enyl]-4-(3-methylbutyl)-2-(2-methylpropyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one
SMILESCC/C=C/c1cc2c(cc1N)N[C@@H](CC(C)C)C(=O)N(CCC(C)C)C2
InChIInChI=1S/C22H35N3O/c1-6-7-8-17-12-18-14-25(10-9-15(2)3)22(26)21(11-16(4)5)24-20(18)13-19(17)23/h7-8,12-13,15-16,21,24H,6,9-11,14,23H2,1-5H3/b8-7+/t21-/m0/s1
InChIKeyPZDMWOGAQQZXGY-CQQBXOTJSA-N
XLogP4.91
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-8-amino-7-[(E)-but-1-enyl]-4-(3-methylbutyl)-2-(2-methylpropyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one?
The IUPAC name of (2S)-8-amino-7-[(E)-but-1-enyl]-4-(3-methylbutyl)-2-(2-methylpropyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one (CID 71524619) is (2S)-8-amino-7-[(E)-but-1-enyl]-4-(3-methylbutyl)-2-(2-methylpropyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one.
What is the SMILES notation for (2S)-8-amino-7-[(E)-but-1-enyl]-4-(3-methylbutyl)-2-(2-methylpropyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one?
The canonical SMILES for (2S)-8-amino-7-[(E)-but-1-enyl]-4-(3-methylbutyl)-2-(2-methylpropyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one is CC/C=C/c1cc2c(cc1N)N[C@@H](CC(C)C)C(=O)N(CCC(C)C)C2.
What is the InChIKey of (2S)-8-amino-7-[(E)-but-1-enyl]-4-(3-methylbutyl)-2-(2-methylpropyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one?
The InChIKey is PZDMWOGAQQZXGY-CQQBXOTJSA-N. The full InChI is InChI=1S/C22H35N3O/c1-6-7-8-17-12-18-14-25(10-9-15(2)3)22(26)21(11-16(4)5)24-20(18)13-19(17)23/h7-8,12-13,15-16,21,24H,6,9-11,14,23H2,1-5H3/b8-7+/t21-/m0/s1.
What are the key properties of (2S)-8-amino-7-[(E)-but-1-enyl]-4-(3-methylbutyl)-2-(2-methylpropyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one?
(2S)-8-amino-7-[(E)-but-1-enyl]-4-(3-methylbutyl)-2-(2-methylpropyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one has a molecular weight of 357.54 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-amino-7-[(E)-but-1-enyl]-4-(3-methylbutyl)-2-(2-methylpropyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one is sourced from PubChem (CID 71524619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).