N-[3-benzyl-1-(1H-imidazol-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide

C27H33N5O — CID 18422612

IUPACN-[3-benzyl-1-(1H-imidazol-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide
SMILESO=C(Nc1ccc2c(c1)N(Cc1cnc[nH]1)CC(Cc1ccccc1)NC2)C1CCCCC1
InChIInChI=1S/C27H33N5O/c33-27(21-9-5-2-6-10-21)31-23-12-11-22-15-29-24(13-20-7-3-1-4-8-20)17-32(26(22)14-23)18-25-16-28-19-30-25/h1,3-4,7-8,11-12,14,16,19,21,24,29H,2,5-6,9-10,13,15,17-18H2,(H,28,30)(H,31,33)
InChIKeyOMIRVOUZCSXBBG-UHFFFAOYSA-N
MW443.60 g/mol
LogP4.65
Rot. Bonds6

About N-[3-benzyl-1-(1H-imidazol-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide

N-[3-benzyl-1-(1H-imidazol-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide (PubChem CID 18422612) has the molecular formula C27H33N5O and a molecular weight of 443.60 g/mol. Its IUPAC name is N-[3-benzyl-1-(1H-imidazol-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-benzyl-1-(1H-imidazol-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide
PubChem CID18422612
Molecular FormulaC27H33N5O
Molecular Weight443.60 g/mol
Exact Mass443.27
IUPAC NameN-[3-benzyl-1-(1H-imidazol-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide
SMILESO=C(Nc1ccc2c(c1)N(Cc1cnc[nH]1)CC(Cc1ccccc1)NC2)C1CCCCC1
InChIInChI=1S/C27H33N5O/c33-27(21-9-5-2-6-10-21)31-23-12-11-22-15-29-24(13-20-7-3-1-4-8-20)17-32(26(22)14-23)18-25-16-28-19-30-25/h1,3-4,7-8,11-12,14,16,19,21,24,29H,2,5-6,9-10,13,15,17-18H2,(H,28,30)(H,31,33)
InChIKeyOMIRVOUZCSXBBG-UHFFFAOYSA-N
XLogP4.65
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-benzyl-1-(1H-imidazol-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide?
The IUPAC name of N-[3-benzyl-1-(1H-imidazol-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide (CID 18422612) is N-[3-benzyl-1-(1H-imidazol-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-benzyl-1-(1H-imidazol-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[3-benzyl-1-(1H-imidazol-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide is O=C(Nc1ccc2c(c1)N(Cc1cnc[nH]1)CC(Cc1ccccc1)NC2)C1CCCCC1.
What is the InChIKey of N-[3-benzyl-1-(1H-imidazol-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide?
The InChIKey is OMIRVOUZCSXBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O/c33-27(21-9-5-2-6-10-21)31-23-12-11-22-15-29-24(13-20-7-3-1-4-8-20)17-32(26(22)14-23)18-25-16-28-19-30-25/h1,3-4,7-8,11-12,14,16,19,21,24,29H,2,5-6,9-10,13,15,17-18H2,(H,28,30)(H,31,33).
What are the key properties of N-[3-benzyl-1-(1H-imidazol-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide?
N-[3-benzyl-1-(1H-imidazol-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide has a molecular weight of 443.60 g/mol, XLogP of 4.65, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-benzyl-1-(1H-imidazol-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide is sourced from PubChem (CID 18422612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).