1-[(5-aminocyclohepta-1,3,5-trien-1-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one

C27H31N3O3 — CID 142101560

IUPAC1-[(5-aminocyclohepta-1,3,5-trien-1-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one
SMILESNC1=CCC(CN2C(=O)NC(Cc3ccccc3)C(O)C(O)C2Cc2ccccc2)=CC=C1
InChIInChI=1S/C27H31N3O3/c28-22-13-7-12-21(14-15-22)18-30-24(17-20-10-5-2-6-11-20)26(32)25(31)23(29-27(30)33)16-19-8-3-1-4-9-19/h1-13,15,23-26,31-32H,14,16-18,28H2,(H,29,33)
InChIKeySKDKEKWEONRMFB-UHFFFAOYSA-N
MW445.56 g/mol
LogP2.68
Rot. Bonds6

About 1-[(5-aminocyclohepta-1,3,5-trien-1-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one

1-[(5-aminocyclohepta-1,3,5-trien-1-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one (PubChem CID 142101560) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 1-[(5-aminocyclohepta-1,3,5-trien-1-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one.

Molecular Properties

Compound Name1-[(5-aminocyclohepta-1,3,5-trien-1-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one
PubChem CID142101560
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name1-[(5-aminocyclohepta-1,3,5-trien-1-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one
SMILESNC1=CCC(CN2C(=O)NC(Cc3ccccc3)C(O)C(O)C2Cc2ccccc2)=CC=C1
InChIInChI=1S/C27H31N3O3/c28-22-13-7-12-21(14-15-22)18-30-24(17-20-10-5-2-6-11-20)26(32)25(31)23(29-27(30)33)16-19-8-3-1-4-9-19/h1-13,15,23-26,31-32H,14,16-18,28H2,(H,29,33)
InChIKeySKDKEKWEONRMFB-UHFFFAOYSA-N
XLogP2.68
TPSA98.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(4R,5R,6R)-1-benzyl-5-hydroxy-4,6-bis(2-phenylethyl)-1,3-diazinan-2-one
CID 101209098
4,6-dibenzyl-5-hydroxy-1,3-diazinan-2-one
CID 22088981
(4R,5S,6S,7R)-4,7-dibenzyl-1-(cyclopentylmethyl)-3-(cyclopropylmethyl)-5,6-dihydroxy-1,3-diazepan-2-one
CID 5327218
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-piperidin-4-ylethyl)-1,3-diazepan-2-one
CID 5327284
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-hydroxybutyl)-1,3-diazepan-2-one
CID 5327283
(4S)-4-benzyl-5-hydroxy-1-phenylimidazolidin-2-one
CID 102382983
1,4-dibenzyl-3-(cyclohepta-1,3,6-trien-1-ylmethyl)-5-hydroxy-1,3-diazepan-2-one
CID 143297131
5-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(4-cyanobutyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]pentanenitrile
CID 5327250
2-isocyano-2-[(4R,5S,6S,7R)-1,3,4,7-tetrabenzyl-5,6-dihydroxy-1,3-diazepan-2-ylidene]acetonitrile
CID 59032237
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(5-hydroxyhexyl)-1,3-diazepan-2-one
CID 5327226
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[2-[3-(2-hydroxypropyl)-2,2-dimethylcyclopropyl]ethyl]-1,3-diazepan-2-one
CID 5327279
(4R,5S,6S,7R)-1,3-bis[2-(1-adamantyl)ethyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one
CID 5327195

Frequently Asked Questions

What is the IUPAC name of 1-[(5-aminocyclohepta-1,3,5-trien-1-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one?
The IUPAC name of 1-[(5-aminocyclohepta-1,3,5-trien-1-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one (CID 142101560) is 1-[(5-aminocyclohepta-1,3,5-trien-1-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one.
What is the SMILES notation for 1-[(5-aminocyclohepta-1,3,5-trien-1-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one?
The canonical SMILES for 1-[(5-aminocyclohepta-1,3,5-trien-1-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one is NC1=CCC(CN2C(=O)NC(Cc3ccccc3)C(O)C(O)C2Cc2ccccc2)=CC=C1.
What is the InChIKey of 1-[(5-aminocyclohepta-1,3,5-trien-1-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one?
The InChIKey is SKDKEKWEONRMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c28-22-13-7-12-21(14-15-22)18-30-24(17-20-10-5-2-6-11-20)26(32)25(31)23(29-27(30)33)16-19-8-3-1-4-9-19/h1-13,15,23-26,31-32H,14,16-18,28H2,(H,29,33).
What are the key properties of 1-[(5-aminocyclohepta-1,3,5-trien-1-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one?
1-[(5-aminocyclohepta-1,3,5-trien-1-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one has a molecular weight of 445.56 g/mol, XLogP of 2.68, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-aminocyclohepta-1,3,5-trien-1-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one is sourced from PubChem (CID 142101560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).