(4S)-4-benzyl-5-(4-methylbenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one

C34H34N2O3 — CID 110064999

IUPAC(4S)-4-benzyl-5-(4-methylbenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one
SMILESCc1ccc(C(=O)N2Cc3ccccc3CCCNC(=O)c3ccccc3OC[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C34H34N2O3/c1-25-17-19-28(20-18-25)34(38)36-23-29-13-6-5-12-27(29)14-9-21-35-33(37)31-15-7-8-16-32(31)39-24-30(36)22-26-10-3-2-4-11-26/h2-8,10-13,15-20,30H,9,14,21-24H2,1H3,(H,35,37)/t30-/m0/s1
InChIKeyLBEKEPDUILZCAT-PMERELPUSA-N
MW518.66 g/mol
LogP6.00
Rot. Bonds3

About (4S)-4-benzyl-5-(4-methylbenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one

(4S)-4-benzyl-5-(4-methylbenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one (PubChem CID 110064999) has the molecular formula C34H34N2O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is (4S)-4-benzyl-5-(4-methylbenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one.

Molecular Properties

Compound Name(4S)-4-benzyl-5-(4-methylbenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one
PubChem CID110064999
Molecular FormulaC34H34N2O3
Molecular Weight518.66 g/mol
Exact Mass518.26
IUPAC Name(4S)-4-benzyl-5-(4-methylbenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one
SMILESCc1ccc(C(=O)N2Cc3ccccc3CCCNC(=O)c3ccccc3OC[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C34H34N2O3/c1-25-17-19-28(20-18-25)34(38)36-23-29-13-6-5-12-27(29)14-9-21-35-33(37)31-15-7-8-16-32(31)39-24-30(36)22-26-10-3-2-4-11-26/h2-8,10-13,15-20,30H,9,14,21-24H2,1H3,(H,35,37)/t30-/m0/s1
InChIKeyLBEKEPDUILZCAT-PMERELPUSA-N
XLogP6.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S)-4-benzyl-5-(4-methylbenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one with MolForge

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Related Compounds

(4S)-4-benzyl-12-methyl-5-(4-methylbenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133079660
5-(4-chlorobenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one
CID 133067163
(4S)-4-benzyl-12-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 155994510
(4S)-4-benzyl-11-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133079635
(4S)-4-benzyl-10-ethyl-5-[4-(trifluoromethyl)benzoyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133066859
[(12S)-12-benzyl-10-oxa-2,13-diazatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaen-13-yl]-(2-cyclopropylpyrimidin-5-yl)methanone
CID 133078373
5-(2-phenylbutanoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one
CID 133070091
(4R)-4-benzyl-10-ethyl-5-[2-(4-methylanilino)acetyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133067757
(4S)-5-(2-aminopyridine-4-carbonyl)-4-benzyl-12-methyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133078244
(4S)-4-benzyl-11-ethyl-5-(2-oxo-1H-pyridine-4-carbonyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133078593
(4R)-4-benzyl-10-ethyl-5-(3-fluorobenzoyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133069772
(4E)-2,7-dioxa-15,19-diazatricyclo[19.4.0.08,13]pentacosa-1(25),4,8,10,12,21,23-heptaene-14,20-dione
CID 177446883

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-5-(4-methylbenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one?
The IUPAC name of (4S)-4-benzyl-5-(4-methylbenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one (CID 110064999) is (4S)-4-benzyl-5-(4-methylbenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one.
What is the SMILES notation for (4S)-4-benzyl-5-(4-methylbenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one?
The canonical SMILES for (4S)-4-benzyl-5-(4-methylbenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one is Cc1ccc(C(=O)N2Cc3ccccc3CCCNC(=O)c3ccccc3OC[C@@H]2Cc2ccccc2)cc1.
What is the InChIKey of (4S)-4-benzyl-5-(4-methylbenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one?
The InChIKey is LBEKEPDUILZCAT-PMERELPUSA-N. The full InChI is InChI=1S/C34H34N2O3/c1-25-17-19-28(20-18-25)34(38)36-23-29-13-6-5-12-27(29)14-9-21-35-33(37)31-15-7-8-16-32(31)39-24-30(36)22-26-10-3-2-4-11-26/h2-8,10-13,15-20,30H,9,14,21-24H2,1H3,(H,35,37)/t30-/m0/s1.
What are the key properties of (4S)-4-benzyl-5-(4-methylbenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one?
(4S)-4-benzyl-5-(4-methylbenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one has a molecular weight of 518.66 g/mol, XLogP of 6.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-5-(4-methylbenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one is sourced from PubChem (CID 110064999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).