(2S,6R)-4-[2-(2,3-difluorophenyl)acetyl]-10-[3-(tetrazol-1-yl)propanoyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one

C28H31F2N7O4 — CID 157015656

IUPAC(2S,6R)-4-[2-(2,3-difluorophenyl)acetyl]-10-[3-(tetrazol-1-yl)propanoyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one
SMILESO=C1CN(C(=O)CCn2cnnn2)CCCCOc2cccc(c2)[C@H]2CN(C(=O)Cc3cccc(F)c3F)C[C@@H]2N1
InChIInChI=1S/C28H31F2N7O4/c29-23-8-4-6-20(28(23)30)14-27(40)36-15-22-19-5-3-7-21(13-19)41-12-2-1-10-35(17-25(38)32-24(22)16-36)26(39)9-11-37-18-31-33-34-37/h3-8,13,18,22,24H,1-2,9-12,14-17H2,(H,32,38)/t22-,24+/m1/s1
InChIKeyPQZRPXQHOXPGGW-VWNXMTODSA-N
MW567.60 g/mol
LogP1.70
Rot. Bonds5

About (2S,6R)-4-[2-(2,3-difluorophenyl)acetyl]-10-[3-(tetrazol-1-yl)propanoyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one

(2S,6R)-4-[2-(2,3-difluorophenyl)acetyl]-10-[3-(tetrazol-1-yl)propanoyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one (PubChem CID 157015656) has the molecular formula C28H31F2N7O4 and a molecular weight of 567.60 g/mol. Its IUPAC name is (2S,6R)-4-[2-(2,3-difluorophenyl)acetyl]-10-[3-(tetrazol-1-yl)propanoyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one.

Molecular Properties

Compound Name(2S,6R)-4-[2-(2,3-difluorophenyl)acetyl]-10-[3-(tetrazol-1-yl)propanoyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one
PubChem CID157015656
Molecular FormulaC28H31F2N7O4
Molecular Weight567.60 g/mol
Exact Mass567.24
IUPAC Name(2S,6R)-4-[2-(2,3-difluorophenyl)acetyl]-10-[3-(tetrazol-1-yl)propanoyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one
SMILESO=C1CN(C(=O)CCn2cnnn2)CCCCOc2cccc(c2)[C@H]2CN(C(=O)Cc3cccc(F)c3F)C[C@@H]2N1
InChIInChI=1S/C28H31F2N7O4/c29-23-8-4-6-20(28(23)30)14-27(40)36-15-22-19-5-3-7-21(13-19)41-12-2-1-10-35(17-25(38)32-24(22)16-36)26(39)9-11-37-18-31-33-34-37/h3-8,13,18,22,24H,1-2,9-12,14-17H2,(H,32,38)/t22-,24+/m1/s1
InChIKeyPQZRPXQHOXPGGW-VWNXMTODSA-N
XLogP1.70
TPSA122.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.60
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S,6R)-4-[2-(2,3-difluorophenyl)acetyl]-10-[3-(tetrazol-1-yl)propanoyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one with MolForge

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Related Compounds

1'-[(2S)-2-(1H-tetrazol-1-yl)propanoyl]-10H-spiro[2-oxa-11-azatricyclo[12.3.1.1~3,7~]nonadeca-1(18),3(19),4,6,14,16-hexaene-9,4'-piperidin]-10-one
CID 131924102
1-[(2S,4S)-4-[(benzylamino)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone
CID 58522940
2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-4-[(3-methoxyphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone
CID 58523061
2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4S)-4-(4-methoxyphenyl)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone
CID 58523205
[4-[(2R)-2-amino-3-(tetrazol-1-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 149703567
[4-[2-amino-3-(tetrazol-1-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 156066042
[4-[2-Amino-3-(tetrazol-1-yl)propoxy]phenyl]-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 156066044
(4S)-N-[2-(4-fluorophenyl)ethyl]-1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-4-(1H-tetrazol-1-yl)-L-prolinamide
CID 26337191
(4R)-1-[2-(allyloxy)benzyl]-N-[2-(4-fluorophenyl)ethyl]-4-(1H-tetrazol-1-yl)-L-prolinamide
CID 26351275
(4R)-N-[2-(4-fluorophenyl)ethyl]-1-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-4-(1H-tetrazol-1-yl)-L-prolinamide
CID 26397319
(4R)-N-[2-(4-fluorophenyl)ethyl]-1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-4-(1H-tetrazol-1-yl)-L-prolinamide
CID 26398520
(4R)-1-(3-methoxybenzyl)-4-(1H-tetrazol-1-yl)-N-[3-(trifluoromethyl)benzyl]-L-prolinamide
CID 42167157

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-[2-(2,3-difluorophenyl)acetyl]-10-[3-(tetrazol-1-yl)propanoyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one?
The IUPAC name of (2S,6R)-4-[2-(2,3-difluorophenyl)acetyl]-10-[3-(tetrazol-1-yl)propanoyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one (CID 157015656) is (2S,6R)-4-[2-(2,3-difluorophenyl)acetyl]-10-[3-(tetrazol-1-yl)propanoyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one.
What is the SMILES notation for (2S,6R)-4-[2-(2,3-difluorophenyl)acetyl]-10-[3-(tetrazol-1-yl)propanoyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one?
The canonical SMILES for (2S,6R)-4-[2-(2,3-difluorophenyl)acetyl]-10-[3-(tetrazol-1-yl)propanoyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one is O=C1CN(C(=O)CCn2cnnn2)CCCCOc2cccc(c2)[C@H]2CN(C(=O)Cc3cccc(F)c3F)C[C@@H]2N1.
What is the InChIKey of (2S,6R)-4-[2-(2,3-difluorophenyl)acetyl]-10-[3-(tetrazol-1-yl)propanoyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one?
The InChIKey is PQZRPXQHOXPGGW-VWNXMTODSA-N. The full InChI is InChI=1S/C28H31F2N7O4/c29-23-8-4-6-20(28(23)30)14-27(40)36-15-22-19-5-3-7-21(13-19)41-12-2-1-10-35(17-25(38)32-24(22)16-36)26(39)9-11-37-18-31-33-34-37/h3-8,13,18,22,24H,1-2,9-12,14-17H2,(H,32,38)/t22-,24+/m1/s1.
What are the key properties of (2S,6R)-4-[2-(2,3-difluorophenyl)acetyl]-10-[3-(tetrazol-1-yl)propanoyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one?
(2S,6R)-4-[2-(2,3-difluorophenyl)acetyl]-10-[3-(tetrazol-1-yl)propanoyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one has a molecular weight of 567.60 g/mol, XLogP of 1.70, 5 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]-10-[3-(tetrazol-1-yl)propanoyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one is sourced from PubChem (CID 157015656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).