1-[4-[(5S,6R)-5-amino-6-methyl-4-oxooctyl]phenyl]-5-cyclohexyl-3-[(2-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,3,4-benzotriazepin-2-one

C42H50N4O2 — CID 143348369

IUPAC1-[4-[(5S,6R)-5-amino-6-methyl-4-oxooctyl]phenyl]-5-cyclohexyl-3-[(2-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,3,4-benzotriazepin-2-one
SMILESCC[C@@H](C)[C@H](N)C(=O)CCCc1ccc(N2C(=O)N(CC3CC=CC=C3c3ccccc3)N=C(C3CCCCC3)c3ccccc32)cc1
InChIInChI=1S/C42H50N4O2/c1-3-30(2)40(43)39(47)24-14-15-31-25-27-35(28-26-31)46-38-23-13-12-22-37(38)41(33-18-8-5-9-19-33)44-45(42(46)48)29-34-20-10-11-21-36(34)32-16-6-4-7-17-32/h4,6-7,10-13,16-17,21-23,25-28,30,33-34,40H,3,5,8-9,14-15,18-20,24,29,43H2,1-2H3/t30-,34?,40+/m1/s1
InChIKeyDHMGPNKURZAWJW-LZDJHMGGSA-N
MW642.89 g/mol
LogP9.47
Rot. Bonds12

About 1-[4-[(5S,6R)-5-amino-6-methyl-4-oxooctyl]phenyl]-5-cyclohexyl-3-[(2-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,3,4-benzotriazepin-2-one

1-[4-[(5S,6R)-5-amino-6-methyl-4-oxooctyl]phenyl]-5-cyclohexyl-3-[(2-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,3,4-benzotriazepin-2-one (PubChem CID 143348369) has the molecular formula C42H50N4O2 and a molecular weight of 642.89 g/mol. Its IUPAC name is 1-[4-[(5S,6R)-5-amino-6-methyl-4-oxooctyl]phenyl]-5-cyclohexyl-3-[(2-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,3,4-benzotriazepin-2-one.

Molecular Properties

Compound Name1-[4-[(5S,6R)-5-amino-6-methyl-4-oxooctyl]phenyl]-5-cyclohexyl-3-[(2-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,3,4-benzotriazepin-2-one
PubChem CID143348369
Molecular FormulaC42H50N4O2
Molecular Weight642.89 g/mol
Exact Mass642.39
IUPAC Name1-[4-[(5S,6R)-5-amino-6-methyl-4-oxooctyl]phenyl]-5-cyclohexyl-3-[(2-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,3,4-benzotriazepin-2-one
SMILESCC[C@@H](C)[C@H](N)C(=O)CCCc1ccc(N2C(=O)N(CC3CC=CC=C3c3ccccc3)N=C(C3CCCCC3)c3ccccc32)cc1
InChIInChI=1S/C42H50N4O2/c1-3-30(2)40(43)39(47)24-14-15-31-25-27-35(28-26-31)46-38-23-13-12-22-37(38)41(33-18-8-5-9-19-33)44-45(42(46)48)29-34-20-10-11-21-36(34)32-16-6-4-7-17-32/h4,6-7,10-13,16-17,21-23,25-28,30,33-34,40H,3,5,8-9,14-15,18-20,24,29,43H2,1-2H3/t30-,34?,40+/m1/s1
InChIKeyDHMGPNKURZAWJW-LZDJHMGGSA-N
XLogP9.47
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.89
LogP ≤ 59.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(5S,6R)-5-amino-6-methyl-4-oxooctyl]phenyl]-5-cyclohexyl-3-[(2-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,3,4-benzotriazepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5S,6R)-5-amino-6-methyl-4-oxooctyl]phenyl]-5-cyclohexyl-3-[(2-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,3,4-benzotriazepin-2-one?
The IUPAC name of 1-[4-[(5S,6R)-5-amino-6-methyl-4-oxooctyl]phenyl]-5-cyclohexyl-3-[(2-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,3,4-benzotriazepin-2-one (CID 143348369) is 1-[4-[(5S,6R)-5-amino-6-methyl-4-oxooctyl]phenyl]-5-cyclohexyl-3-[(2-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,3,4-benzotriazepin-2-one.
What is the SMILES notation for 1-[4-[(5S,6R)-5-amino-6-methyl-4-oxooctyl]phenyl]-5-cyclohexyl-3-[(2-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,3,4-benzotriazepin-2-one?
The canonical SMILES for 1-[4-[(5S,6R)-5-amino-6-methyl-4-oxooctyl]phenyl]-5-cyclohexyl-3-[(2-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,3,4-benzotriazepin-2-one is CC[C@@H](C)[C@H](N)C(=O)CCCc1ccc(N2C(=O)N(CC3CC=CC=C3c3ccccc3)N=C(C3CCCCC3)c3ccccc32)cc1.
What is the InChIKey of 1-[4-[(5S,6R)-5-amino-6-methyl-4-oxooctyl]phenyl]-5-cyclohexyl-3-[(2-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,3,4-benzotriazepin-2-one?
The InChIKey is DHMGPNKURZAWJW-LZDJHMGGSA-N. The full InChI is InChI=1S/C42H50N4O2/c1-3-30(2)40(43)39(47)24-14-15-31-25-27-35(28-26-31)46-38-23-13-12-22-37(38)41(33-18-8-5-9-19-33)44-45(42(46)48)29-34-20-10-11-21-36(34)32-16-6-4-7-17-32/h4,6-7,10-13,16-17,21-23,25-28,30,33-34,40H,3,5,8-9,14-15,18-20,24,29,43H2,1-2H3/t30-,34?,40+/m1/s1.
What are the key properties of 1-[4-[(5S,6R)-5-amino-6-methyl-4-oxooctyl]phenyl]-5-cyclohexyl-3-[(2-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,3,4-benzotriazepin-2-one?
1-[4-[(5S,6R)-5-amino-6-methyl-4-oxooctyl]phenyl]-5-cyclohexyl-3-[(2-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,3,4-benzotriazepin-2-one has a molecular weight of 642.89 g/mol, XLogP of 9.47, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5S,6R)-5-amino-6-methyl-4-oxooctyl]phenyl]-5-cyclohexyl-3-[(2-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,3,4-benzotriazepin-2-one is sourced from PubChem (CID 143348369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).