1-[4-[(6S)-6-amino-8-methyl-4-oxononyl]phenyl]-5-cyclohexyl-3-[(2-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,3,4-benzotriazepin-2-one

C43H52N4O2 — CID 143348328

IUPAC1-[4-[(6S)-6-amino-8-methyl-4-oxononyl]phenyl]-5-cyclohexyl-3-[(2-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,3,4-benzotriazepin-2-one
SMILESCC(C)C[C@H](N)CC(=O)CCCc1ccc(N2C(=O)N(CC3CC=CC=C3c3ccccc3)N=C(C3CCCCC3)c3ccccc32)cc1
InChIInChI=1S/C43H52N4O2/c1-31(2)28-36(44)29-38(48)20-13-14-32-24-26-37(27-25-32)47-41-23-12-11-22-40(41)42(34-17-7-4-8-18-34)45-46(43(47)49)30-35-19-9-10-21-39(35)33-15-5-3-6-16-33/h3,5-6,9-12,15-16,21-27,31,34-36H,4,7-8,13-14,17-20,28-30,44H2,1-2H3/t35?,36-/m0/s1
InChIKeyJIYLDBGAEFXQPP-UHBYFKDRSA-N
MW656.92 g/mol
LogP9.86
Rot. Bonds13

About 1-[4-[(6S)-6-amino-8-methyl-4-oxononyl]phenyl]-5-cyclohexyl-3-[(2-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,3,4-benzotriazepin-2-one

1-[4-[(6S)-6-amino-8-methyl-4-oxononyl]phenyl]-5-cyclohexyl-3-[(2-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,3,4-benzotriazepin-2-one (PubChem CID 143348328) has the molecular formula C43H52N4O2 and a molecular weight of 656.92 g/mol. Its IUPAC name is 1-[4-[(6S)-6-amino-8-methyl-4-oxononyl]phenyl]-5-cyclohexyl-3-[(2-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,3,4-benzotriazepin-2-one.

Molecular Properties

Compound Name1-[4-[(6S)-6-amino-8-methyl-4-oxononyl]phenyl]-5-cyclohexyl-3-[(2-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,3,4-benzotriazepin-2-one
PubChem CID143348328
Molecular FormulaC43H52N4O2
Molecular Weight656.92 g/mol
Exact Mass656.41
IUPAC Name1-[4-[(6S)-6-amino-8-methyl-4-oxononyl]phenyl]-5-cyclohexyl-3-[(2-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,3,4-benzotriazepin-2-one
SMILESCC(C)C[C@H](N)CC(=O)CCCc1ccc(N2C(=O)N(CC3CC=CC=C3c3ccccc3)N=C(C3CCCCC3)c3ccccc32)cc1
InChIInChI=1S/C43H52N4O2/c1-31(2)28-36(44)29-38(48)20-13-14-32-24-26-37(27-25-32)47-41-23-12-11-22-40(41)42(34-17-7-4-8-18-34)45-46(43(47)49)30-35-19-9-10-21-39(35)33-15-5-3-6-16-33/h3,5-6,9-12,15-16,21-27,31,34-36H,4,7-8,13-14,17-20,28-30,44H2,1-2H3/t35?,36-/m0/s1
InChIKeyJIYLDBGAEFXQPP-UHBYFKDRSA-N
XLogP9.86
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.92
LogP ≤ 59.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(6S)-6-amino-8-methyl-4-oxononyl]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-[(6S)-6-amino-8-methyl-4-oxononyl]phenyl]-5-cyclohexyl-3-[(2-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,3,4-benzotriazepin-2-one?
The IUPAC name of 1-[4-[(6S)-6-amino-8-methyl-4-oxononyl]phenyl]-5-cyclohexyl-3-[(2-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,3,4-benzotriazepin-2-one (CID 143348328) is 1-[4-[(6S)-6-amino-8-methyl-4-oxononyl]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-[(6S)-6-amino-8-methyl-4-oxononyl]phenyl]-5-cyclohexyl-3-[(2-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,3,4-benzotriazepin-2-one?
The canonical SMILES for 1-[4-[(6S)-6-amino-8-methyl-4-oxononyl]phenyl]-5-cyclohexyl-3-[(2-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,3,4-benzotriazepin-2-one is CC(C)C[C@H](N)CC(=O)CCCc1ccc(N2C(=O)N(CC3CC=CC=C3c3ccccc3)N=C(C3CCCCC3)c3ccccc32)cc1.
What is the InChIKey of 1-[4-[(6S)-6-amino-8-methyl-4-oxononyl]phenyl]-5-cyclohexyl-3-[(2-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,3,4-benzotriazepin-2-one?
The InChIKey is JIYLDBGAEFXQPP-UHBYFKDRSA-N. The full InChI is InChI=1S/C43H52N4O2/c1-31(2)28-36(44)29-38(48)20-13-14-32-24-26-37(27-25-32)47-41-23-12-11-22-40(41)42(34-17-7-4-8-18-34)45-46(43(47)49)30-35-19-9-10-21-39(35)33-15-5-3-6-16-33/h3,5-6,9-12,15-16,21-27,31,34-36H,4,7-8,13-14,17-20,28-30,44H2,1-2H3/t35?,36-/m0/s1.
What are the key properties of 1-[4-[(6S)-6-amino-8-methyl-4-oxononyl]phenyl]-5-cyclohexyl-3-[(2-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,3,4-benzotriazepin-2-one?
1-[4-[(6S)-6-amino-8-methyl-4-oxononyl]phenyl]-5-cyclohexyl-3-[(2-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,3,4-benzotriazepin-2-one has a molecular weight of 656.92 g/mol, XLogP of 9.86, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6S)-6-amino-8-methyl-4-oxononyl]phenyl]-5-cyclohexyl-3-[(2-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,3,4-benzotriazepin-2-one is sourced from PubChem (CID 143348328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).