5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1,3,4-benzotriazepin-2-one

C37H42N6O — CID 11963968

IUPAC5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1,3,4-benzotriazepin-2-one
SMILESCc1ccc2c(c1)N(c1ccc(NCCc3ncc[nH]3)cc1)C(=O)N(C1CCc3ccccc3CC1)N=C2C1CCCCC1
InChIInChI=1S/C37H42N6O/c1-26-11-20-33-34(25-26)42(31-18-14-30(15-19-31)38-22-21-35-39-23-24-40-35)37(44)43(41-36(33)29-9-3-2-4-10-29)32-16-12-27-7-5-6-8-28(27)13-17-32/h5-8,11,14-15,18-20,23-25,29,32,38H,2-4,9-10,12-13,16-17,21-22H2,1H3,(H,39,40)
InChIKeyCVJTZQISSHZNGD-UHFFFAOYSA-N
MW586.78 g/mol
LogP8.18
Rot. Bonds7

About 5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1,3,4-benzotriazepin-2-one

5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1,3,4-benzotriazepin-2-one (PubChem CID 11963968) has the molecular formula C37H42N6O and a molecular weight of 586.78 g/mol. Its IUPAC name is 5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1,3,4-benzotriazepin-2-one.

Molecular Properties

Compound Name5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1,3,4-benzotriazepin-2-one
PubChem CID11963968
Molecular FormulaC37H42N6O
Molecular Weight586.78 g/mol
Exact Mass586.34
IUPAC Name5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1,3,4-benzotriazepin-2-one
SMILESCc1ccc2c(c1)N(c1ccc(NCCc3ncc[nH]3)cc1)C(=O)N(C1CCc3ccccc3CC1)N=C2C1CCCCC1
InChIInChI=1S/C37H42N6O/c1-26-11-20-33-34(25-26)42(31-18-14-30(15-19-31)38-22-21-35-39-23-24-40-35)37(44)43(41-36(33)29-9-3-2-4-10-29)32-16-12-27-7-5-6-8-28(27)13-17-32/h5-8,11,14-15,18-20,23-25,29,32,38H,2-4,9-10,12-13,16-17,21-22H2,1H3,(H,39,40)
InChIKeyCVJTZQISSHZNGD-UHFFFAOYSA-N
XLogP8.18
TPSA76.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.78
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1,3,4-benzotriazepin-2-one with MolForge

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Related Compounds

3-benzyl-5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-1,3,4-benzotriazepin-2-one
CID 23626403
5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one
CID 23626557
5-cyclohexyl-1-[4-(1H-imidazol-2-ylmethylamino)phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one
CID 23626558
5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-propyl-1,3,4-benzotriazepin-2-one
CID 23626560
5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-propan-2-yl-1,3,4-benzotriazepin-2-one
CID 23626561
7-(benzylamino)-5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one
CID 23626730
5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one
CID 23626891
5-cyclohexyl-1-[4-[3-(1H-imidazol-2-yl)propylamino]phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one
CID 23626559
1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-5-(oxan-4-yl)-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1,3,4-benzotriazepin-2-one
CID 23626732
1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3,8-dimethyl-5-(oxan-4-yl)-1,3,4-benzotriazepin-2-one
CID 23626733
5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3-(2-methoxyethyl)-8-methyl-1,3,4-benzotriazepin-2-one
CID 23626894
1-[4-(dimethylamino)-2-methylphenyl]-3-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)propyl]urea
CID 97257367

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1,3,4-benzotriazepin-2-one?
The IUPAC name of 5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1,3,4-benzotriazepin-2-one (CID 11963968) is 5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1,3,4-benzotriazepin-2-one.
What is the SMILES notation for 5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1,3,4-benzotriazepin-2-one?
The canonical SMILES for 5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1,3,4-benzotriazepin-2-one is Cc1ccc2c(c1)N(c1ccc(NCCc3ncc[nH]3)cc1)C(=O)N(C1CCc3ccccc3CC1)N=C2C1CCCCC1.
What is the InChIKey of 5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1,3,4-benzotriazepin-2-one?
The InChIKey is CVJTZQISSHZNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N6O/c1-26-11-20-33-34(25-26)42(31-18-14-30(15-19-31)38-22-21-35-39-23-24-40-35)37(44)43(41-36(33)29-9-3-2-4-10-29)32-16-12-27-7-5-6-8-28(27)13-17-32/h5-8,11,14-15,18-20,23-25,29,32,38H,2-4,9-10,12-13,16-17,21-22H2,1H3,(H,39,40).
What are the key properties of 5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1,3,4-benzotriazepin-2-one?
5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1,3,4-benzotriazepin-2-one has a molecular weight of 586.78 g/mol, XLogP of 8.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1,3,4-benzotriazepin-2-one is sourced from PubChem (CID 11963968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).