2-[5-cyclohexyl-1-[4-(1H-imidazol-2-ylmethylamino)phenyl]-8-methyl-2-oxo-1,3,4-benzotriazepin-3-yl]-N-naphthalen-1-ylacetamide

C37H37N7O2 — CID 69440953

IUPAC2-[5-cyclohexyl-1-[4-(1H-imidazol-2-ylmethylamino)phenyl]-8-methyl-2-oxo-1,3,4-benzotriazepin-3-yl]-N-naphthalen-1-ylacetamide
SMILESCc1ccc2c(c1)N(c1ccc(NCc3ncc[nH]3)cc1)C(=O)N(CC(=O)Nc1cccc3ccccc13)N=C2C1CCCCC1
InChIInChI=1S/C37H37N7O2/c1-25-14-19-31-33(22-25)44(29-17-15-28(16-18-29)40-23-34-38-20-21-39-34)37(46)43(42-36(31)27-9-3-2-4-10-27)24-35(45)41-32-13-7-11-26-8-5-6-12-30(26)32/h5-8,11-22,27,40H,2-4,9-10,23-24H2,1H3,(H,38,39)(H,41,45)
InChIKeyFTAZMBQILAZZNH-UHFFFAOYSA-N
MW611.75 g/mol
LogP7.98
Rot. Bonds8

About 2-[5-cyclohexyl-1-[4-(1H-imidazol-2-ylmethylamino)phenyl]-8-methyl-2-oxo-1,3,4-benzotriazepin-3-yl]-N-naphthalen-1-ylacetamide

2-[5-cyclohexyl-1-[4-(1H-imidazol-2-ylmethylamino)phenyl]-8-methyl-2-oxo-1,3,4-benzotriazepin-3-yl]-N-naphthalen-1-ylacetamide (PubChem CID 69440953) has the molecular formula C37H37N7O2 and a molecular weight of 611.75 g/mol. Its IUPAC name is 2-[5-cyclohexyl-1-[4-(1H-imidazol-2-ylmethylamino)phenyl]-8-methyl-2-oxo-1,3,4-benzotriazepin-3-yl]-N-naphthalen-1-ylacetamide.

Molecular Properties

Compound Name2-[5-cyclohexyl-1-[4-(1H-imidazol-2-ylmethylamino)phenyl]-8-methyl-2-oxo-1,3,4-benzotriazepin-3-yl]-N-naphthalen-1-ylacetamide
PubChem CID69440953
Molecular FormulaC37H37N7O2
Molecular Weight611.75 g/mol
Exact Mass611.30
IUPAC Name2-[5-cyclohexyl-1-[4-(1H-imidazol-2-ylmethylamino)phenyl]-8-methyl-2-oxo-1,3,4-benzotriazepin-3-yl]-N-naphthalen-1-ylacetamide
SMILESCc1ccc2c(c1)N(c1ccc(NCc3ncc[nH]3)cc1)C(=O)N(CC(=O)Nc1cccc3ccccc13)N=C2C1CCCCC1
InChIInChI=1S/C37H37N7O2/c1-25-14-19-31-33(22-25)44(29-17-15-28(16-18-29)40-23-34-38-20-21-39-34)37(46)43(42-36(31)27-9-3-2-4-10-27)24-35(45)41-32-13-7-11-26-8-5-6-12-30(26)32/h5-8,11-22,27,40H,2-4,9-10,23-24H2,1H3,(H,38,39)(H,41,45)
InChIKeyFTAZMBQILAZZNH-UHFFFAOYSA-N
XLogP7.98
TPSA105.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.75
LogP ≤ 57.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclohexyl-1-[4-(1H-imidazol-2-ylmethylamino)phenyl]-8-methyl-2-oxo-1,3,4-benzotriazepin-3-yl]-N-naphthalen-1-ylacetamide?
The IUPAC name of 2-[5-cyclohexyl-1-[4-(1H-imidazol-2-ylmethylamino)phenyl]-8-methyl-2-oxo-1,3,4-benzotriazepin-3-yl]-N-naphthalen-1-ylacetamide (CID 69440953) is 2-[5-cyclohexyl-1-[4-(1H-imidazol-2-ylmethylamino)phenyl]-8-methyl-2-oxo-1,3,4-benzotriazepin-3-yl]-N-naphthalen-1-ylacetamide.
What is the SMILES notation for 2-[5-cyclohexyl-1-[4-(1H-imidazol-2-ylmethylamino)phenyl]-8-methyl-2-oxo-1,3,4-benzotriazepin-3-yl]-N-naphthalen-1-ylacetamide?
The canonical SMILES for 2-[5-cyclohexyl-1-[4-(1H-imidazol-2-ylmethylamino)phenyl]-8-methyl-2-oxo-1,3,4-benzotriazepin-3-yl]-N-naphthalen-1-ylacetamide is Cc1ccc2c(c1)N(c1ccc(NCc3ncc[nH]3)cc1)C(=O)N(CC(=O)Nc1cccc3ccccc13)N=C2C1CCCCC1.
What is the InChIKey of 2-[5-cyclohexyl-1-[4-(1H-imidazol-2-ylmethylamino)phenyl]-8-methyl-2-oxo-1,3,4-benzotriazepin-3-yl]-N-naphthalen-1-ylacetamide?
The InChIKey is FTAZMBQILAZZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N7O2/c1-25-14-19-31-33(22-25)44(29-17-15-28(16-18-29)40-23-34-38-20-21-39-34)37(46)43(42-36(31)27-9-3-2-4-10-27)24-35(45)41-32-13-7-11-26-8-5-6-12-30(26)32/h5-8,11-22,27,40H,2-4,9-10,23-24H2,1H3,(H,38,39)(H,41,45).
What are the key properties of 2-[5-cyclohexyl-1-[4-(1H-imidazol-2-ylmethylamino)phenyl]-8-methyl-2-oxo-1,3,4-benzotriazepin-3-yl]-N-naphthalen-1-ylacetamide?
2-[5-cyclohexyl-1-[4-(1H-imidazol-2-ylmethylamino)phenyl]-8-methyl-2-oxo-1,3,4-benzotriazepin-3-yl]-N-naphthalen-1-ylacetamide has a molecular weight of 611.75 g/mol, XLogP of 7.98, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyclohexyl-1-[4-(1H-imidazol-2-ylmethylamino)phenyl]-8-methyl-2-oxo-1,3,4-benzotriazepin-3-yl]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 69440953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).