[2-(benzylamino)phenyl]-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone

C27H27N5O — CID 10622831

IUPAC[2-(benzylamino)phenyl]-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone
SMILESO=C(c1ccccc1NCc1ccccc1)N1CCN(Cc2cnc[nH]2)c2ccccc2C1
InChIInChI=1S/C27H27N5O/c33-27(24-11-5-6-12-25(24)29-16-21-8-2-1-3-9-21)32-15-14-31(19-23-17-28-20-30-23)26-13-7-4-10-22(26)18-32/h1-13,17,20,29H,14-16,18-19H2,(H,28,30)
InChIKeyKVXDVYMBNIQWBD-UHFFFAOYSA-N
MW437.55 g/mol
LogP4.68
Rot. Bonds6

About [2-(benzylamino)phenyl]-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone

[2-(benzylamino)phenyl]-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone (PubChem CID 10622831) has the molecular formula C27H27N5O and a molecular weight of 437.55 g/mol. Its IUPAC name is [2-(benzylamino)phenyl]-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone.

Molecular Properties

Compound Name[2-(benzylamino)phenyl]-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone
PubChem CID10622831
Molecular FormulaC27H27N5O
Molecular Weight437.55 g/mol
Exact Mass437.22
IUPAC Name[2-(benzylamino)phenyl]-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone
SMILESO=C(c1ccccc1NCc1ccccc1)N1CCN(Cc2cnc[nH]2)c2ccccc2C1
InChIInChI=1S/C27H27N5O/c33-27(24-11-5-6-12-25(24)29-16-21-8-2-1-3-9-21)32-15-14-31(19-23-17-28-20-30-23)26-13-7-4-10-22(26)18-32/h1-13,17,20,29H,14-16,18-19H2,(H,28,30)
InChIKeyKVXDVYMBNIQWBD-UHFFFAOYSA-N
XLogP4.68
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)phenyl]-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone?
The IUPAC name of [2-(benzylamino)phenyl]-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone (CID 10622831) is [2-(benzylamino)phenyl]-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone.
What is the SMILES notation for [2-(benzylamino)phenyl]-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone?
The canonical SMILES for [2-(benzylamino)phenyl]-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone is O=C(c1ccccc1NCc1ccccc1)N1CCN(Cc2cnc[nH]2)c2ccccc2C1.
What is the InChIKey of [2-(benzylamino)phenyl]-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone?
The InChIKey is KVXDVYMBNIQWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O/c33-27(24-11-5-6-12-25(24)29-16-21-8-2-1-3-9-21)32-15-14-31(19-23-17-28-20-30-23)26-13-7-4-10-22(26)18-32/h1-13,17,20,29H,14-16,18-19H2,(H,28,30).
What are the key properties of [2-(benzylamino)phenyl]-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone?
[2-(benzylamino)phenyl]-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone has a molecular weight of 437.55 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)phenyl]-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone is sourced from PubChem (CID 10622831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).