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

C29H33FN6O4 — CID 155919237

IUPAC(2S,6R)-12-[2-(2-fluorophenyl)acetyl]-4-[3-(1,2,4-triazol-4-yl)propanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
SMILESO=C1NCCCN(C(=O)Cc2ccccc2F)CCOc2cccc(c2)[C@H]2CN(C(=O)CCn3cnnc3)C[C@H]12
InChIInChI=1S/C29H33FN6O4/c30-26-8-2-1-5-22(26)16-28(38)35-11-4-10-31-29(39)25-18-36(27(37)9-12-34-19-32-33-20-34)17-24(25)21-6-3-7-23(15-21)40-14-13-35/h1-3,5-8,15,19-20,24-25H,4,9-14,16-18H2,(H,31,39)/t24-,25+/m1/s1
InChIKeyXMHNOWHOBLBDGL-RPBOFIJWSA-N
MW548.62 g/mol
LogP2.02
Rot. Bonds5

About (2S,6R)-12-[2-(2-fluorophenyl)acetyl]-4-[3-(1,2,4-triazol-4-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-(2-fluorophenyl)acetyl]-4-[3-(1,2,4-triazol-4-yl)propanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (PubChem CID 155919237) has the molecular formula C29H33FN6O4 and a molecular weight of 548.62 g/mol. Its IUPAC name is (2S,6R)-12-[2-(2-fluorophenyl)acetyl]-4-[3-(1,2,4-triazol-4-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-(2-fluorophenyl)acetyl]-4-[3-(1,2,4-triazol-4-yl)propanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
PubChem CID155919237
Molecular FormulaC29H33FN6O4
Molecular Weight548.62 g/mol
Exact Mass548.25
IUPAC Name(2S,6R)-12-[2-(2-fluorophenyl)acetyl]-4-[3-(1,2,4-triazol-4-yl)propanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
SMILESO=C1NCCCN(C(=O)Cc2ccccc2F)CCOc2cccc(c2)[C@H]2CN(C(=O)CCn3cnnc3)C[C@H]12
InChIInChI=1S/C29H33FN6O4/c30-26-8-2-1-5-22(26)16-28(38)35-11-4-10-31-29(39)25-18-36(27(37)9-12-34-19-32-33-20-34)17-24(25)21-6-3-7-23(15-21)40-14-13-35/h1-3,5-8,15,19-20,24-25H,4,9-14,16-18H2,(H,31,39)/t24-,25+/m1/s1
InChIKeyXMHNOWHOBLBDGL-RPBOFIJWSA-N
XLogP2.02
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.62
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,6R)-12-[2-(2-fluorophenyl)acetyl]-4-[3-(1,2,4-triazol-4-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

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3-(1H-1,2,4-triazol-1-yl)-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide
CID 45184816
rel-(2S,6R)-4-(2,3-difluorobenzoyl)-17-methoxy-12-(1H-tetrazol-1-ylacetyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.0~2,6~]icosa-1(20),16,18-trien-7-one
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(2S,6R)-4-[2-(2,3-difluorophenyl)acetyl]-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
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1'-[3-(1,2,4-Triazol-1-yl)propanoyl]spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one
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trans-4-ethyl-22-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3,4,19a,20,21,22,23,23a-octahydro-7,11:13,17-dimethenopyrido[4,3-b][1,15,4,7]dioxadiazacyclohenicosine-2,5(1H,6H)-dione
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CID 133069396

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-12-[2-(2-fluorophenyl)acetyl]-4-[3-(1,2,4-triazol-4-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-(2-fluorophenyl)acetyl]-4-[3-(1,2,4-triazol-4-yl)propanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (CID 155919237) is (2S,6R)-12-[2-(2-fluorophenyl)acetyl]-4-[3-(1,2,4-triazol-4-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-(2-fluorophenyl)acetyl]-4-[3-(1,2,4-triazol-4-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-(2-fluorophenyl)acetyl]-4-[3-(1,2,4-triazol-4-yl)propanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is O=C1NCCCN(C(=O)Cc2ccccc2F)CCOc2cccc(c2)[C@H]2CN(C(=O)CCn3cnnc3)C[C@H]12.
What is the InChIKey of (2S,6R)-12-[2-(2-fluorophenyl)acetyl]-4-[3-(1,2,4-triazol-4-yl)propanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?
The InChIKey is XMHNOWHOBLBDGL-RPBOFIJWSA-N. The full InChI is InChI=1S/C29H33FN6O4/c30-26-8-2-1-5-22(26)16-28(38)35-11-4-10-31-29(39)25-18-36(27(37)9-12-34-19-32-33-20-34)17-24(25)21-6-3-7-23(15-21)40-14-13-35/h1-3,5-8,15,19-20,24-25H,4,9-14,16-18H2,(H,31,39)/t24-,25+/m1/s1.
What are the key properties of (2S,6R)-12-[2-(2-fluorophenyl)acetyl]-4-[3-(1,2,4-triazol-4-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-(2-fluorophenyl)acetyl]-4-[3-(1,2,4-triazol-4-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 548.62 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-12-[2-(2-fluorophenyl)acetyl]-4-[3-(1,2,4-triazol-4-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 155919237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).