(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

C27H29F2N7O4 — CID 157011384

IUPAC(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
SMILESO=C1NCCCN(C(=O)Cn2cnnn2)CCOc2cccc(c2)[C@H]2CN(C(=O)Cc3cccc(F)c3F)C[C@H]12
InChIInChI=1S/C27H29F2N7O4/c28-23-7-2-5-19(26(23)29)13-24(37)35-14-21-18-4-1-6-20(12-18)40-11-10-34(25(38)16-36-17-31-32-33-36)9-3-8-30-27(39)22(21)15-35/h1-2,4-7,12,17,21-22H,3,8-11,13-16H2,(H,30,39)/t21-,22+/m1/s1
InChIKeyFMUCEASXCMUPGM-YADHBBJMSA-N
MW553.57 g/mol
LogP1.16
Rot. Bonds4

About (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

(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 (PubChem CID 157011384) has the molecular formula C27H29F2N7O4 and a molecular weight of 553.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157011384
Molecular FormulaC27H29F2N7O4
Molecular Weight553.57 g/mol
Exact Mass553.22
IUPAC Name(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
SMILESO=C1NCCCN(C(=O)Cn2cnnn2)CCOc2cccc(c2)[C@H]2CN(C(=O)Cc3cccc(F)c3F)C[C@H]12
InChIInChI=1S/C27H29F2N7O4/c28-23-7-2-5-19(26(23)29)13-24(37)35-14-21-18-4-1-6-20(12-18)40-11-10-34(25(38)16-36-17-31-32-33-36)9-3-8-30-27(39)22(21)15-35/h1-2,4-7,12,17,21-22H,3,8-11,13-16H2,(H,30,39)/t21-,22+/m1/s1
InChIKeyFMUCEASXCMUPGM-YADHBBJMSA-N
XLogP1.16
TPSA122.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.57
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 157011384) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1NCCCN(C(=O)Cn2cnnn2)CCOc2cccc(c2)[C@H]2CN(C(=O)Cc3cccc(F)c3F)C[C@H]12.
What is the InChIKey of (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?
The InChIKey is FMUCEASXCMUPGM-YADHBBJMSA-N. The full InChI is InChI=1S/C27H29F2N7O4/c28-23-7-2-5-19(26(23)29)13-24(37)35-14-21-18-4-1-6-20(12-18)40-11-10-34(25(38)16-36-17-31-32-33-36)9-3-8-30-27(39)22(21)15-35/h1-2,4-7,12,17,21-22H,3,8-11,13-16H2,(H,30,39)/t21-,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 553.57 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157011384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).