(2S,6R)-12-[2-(1,2-benzoxazol-3-yl)acetyl]-4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

C33H38N6O5 — CID 155910193

IUPAC(2S,6R)-12-[2-(1,2-benzoxazol-3-yl)acetyl]-4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
SMILESCc1cc(C)n(CCC(=O)N2C[C@@H]3C(=O)NCCCN(C(=O)Cc4noc5ccccc45)CCOc4cccc(c4)[C@H]3C2)n1
InChIInChI=1S/C33H38N6O5/c1-22-17-23(2)39(35-22)14-11-31(40)38-20-27-24-7-5-8-25(18-24)43-16-15-37(13-6-12-34-33(42)28(27)21-38)32(41)19-29-26-9-3-4-10-30(26)44-36-29/h3-5,7-10,17-18,27-28H,6,11-16,19-21H2,1-2H3,(H,34,42)/t27-,28+/m1/s1
InChIKeyLHYFGALCICKJDB-IZLXSDGUSA-N
MW598.70 g/mol
LogP3.24
Rot. Bonds5

About (2S,6R)-12-[2-(1,2-benzoxazol-3-yl)acetyl]-4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

(2S,6R)-12-[2-(1,2-benzoxazol-3-yl)acetyl]-4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (PubChem CID 155910193) has the molecular formula C33H38N6O5 and a molecular weight of 598.70 g/mol. Its IUPAC name is (2S,6R)-12-[2-(1,2-benzoxazol-3-yl)acetyl]-4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one.

Molecular Properties

Compound Name(2S,6R)-12-[2-(1,2-benzoxazol-3-yl)acetyl]-4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
PubChem CID155910193
Molecular FormulaC33H38N6O5
Molecular Weight598.70 g/mol
Exact Mass598.29
IUPAC Name(2S,6R)-12-[2-(1,2-benzoxazol-3-yl)acetyl]-4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
SMILESCc1cc(C)n(CCC(=O)N2C[C@@H]3C(=O)NCCCN(C(=O)Cc4noc5ccccc45)CCOc4cccc(c4)[C@H]3C2)n1
InChIInChI=1S/C33H38N6O5/c1-22-17-23(2)39(35-22)14-11-31(40)38-20-27-24-7-5-8-25(18-24)43-16-15-37(13-6-12-34-33(42)28(27)21-38)32(41)19-29-26-9-3-4-10-30(26)44-36-29/h3-5,7-10,17-18,27-28H,6,11-16,19-21H2,1-2H3,(H,34,42)/t27-,28+/m1/s1
InChIKeyLHYFGALCICKJDB-IZLXSDGUSA-N
XLogP3.24
TPSA122.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.70
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S,6R)-12-[2-(1,2-benzoxazol-3-yl)acetyl]-4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one with MolForge

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Related Compounds

(2S,6R)-4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-12-[2-(1H-indol-3-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155910552
(2S,6R)-11-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 157016846
(2S,6R)-11-[2-(1,2-benzoxazol-3-yl)acetyl]-4-(2,3-difluorobenzoyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155913150
(2S,6R)-11-[2-(1,2-benzoxazol-3-yl)acetyl]-4-(imidazo[1,2-b]pyridazine-3-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155911329
(2S,6R)-4-(quinoxaline-2-carbonyl)-12-[3-(tetrazol-1-yl)propanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155912921
2-(1,2-benzoxazol-3-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]ethanone
CID 91795091
(2S,6R)-4-(1,3-dihydro-2-benzofuran-4-carbonyl)-12-[2-(1H-indol-3-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one;formic acid
CID 163340370
(2S,6R)-4-(1-benzofuran-2-ylmethyl)-11-[3-(2-oxo-1-pyridinyl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155916559
(2S,6R)-11-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-(2-morpholin-4-ylacetyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155910085
(2S,6R)-12-(2-indazol-1-ylacetyl)-4-(3-phenylprop-2-enoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 171152150
(2S,6R)-4-(1-benzofuran-2-carbonyl)-12-[(E)-3-phenylprop-2-enoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155918704
3-[(2S,6R)-7-oxo-4-(2-phenoxyacetyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-triene-12-carbonyl]benzonitrile
CID 155911519

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-12-[2-(1,2-benzoxazol-3-yl)acetyl]-4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?
The IUPAC name of (2S,6R)-12-[2-(1,2-benzoxazol-3-yl)acetyl]-4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (CID 155910193) is (2S,6R)-12-[2-(1,2-benzoxazol-3-yl)acetyl]-4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one.
What is the SMILES notation for (2S,6R)-12-[2-(1,2-benzoxazol-3-yl)acetyl]-4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?
The canonical SMILES for (2S,6R)-12-[2-(1,2-benzoxazol-3-yl)acetyl]-4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is Cc1cc(C)n(CCC(=O)N2C[C@@H]3C(=O)NCCCN(C(=O)Cc4noc5ccccc45)CCOc4cccc(c4)[C@H]3C2)n1.
What is the InChIKey of (2S,6R)-12-[2-(1,2-benzoxazol-3-yl)acetyl]-4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?
The InChIKey is LHYFGALCICKJDB-IZLXSDGUSA-N. The full InChI is InChI=1S/C33H38N6O5/c1-22-17-23(2)39(35-22)14-11-31(40)38-20-27-24-7-5-8-25(18-24)43-16-15-37(13-6-12-34-33(42)28(27)21-38)32(41)19-29-26-9-3-4-10-30(26)44-36-29/h3-5,7-10,17-18,27-28H,6,11-16,19-21H2,1-2H3,(H,34,42)/t27-,28+/m1/s1.
What are the key properties of (2S,6R)-12-[2-(1,2-benzoxazol-3-yl)acetyl]-4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?
(2S,6R)-12-[2-(1,2-benzoxazol-3-yl)acetyl]-4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one has a molecular weight of 598.70 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-12-[2-(1,2-benzoxazol-3-yl)acetyl]-4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is sourced from PubChem (CID 155910193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).