3-fluoro-5-[(3R,8S)-22-methoxy-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-6-carbonyl]benzonitrile

C31H29FN4O6 — CID 163309599

IUPAC3-fluoro-5-[(3R,8S)-22-methoxy-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-6-carbonyl]benzonitrile
SMILESCOc1cc2ccc1CNC(=O)COc1cc(ccc1C)C(=O)N[C@H]1CN(C(=O)c3cc(F)cc(C#N)c3)CC[C@H]1O2
InChIInChI=1S/C31H29FN4O6/c1-18-3-4-20-12-27(18)41-17-29(37)34-15-21-5-6-24(13-28(21)40-2)42-26-7-8-36(16-25(26)35-30(20)38)31(39)22-9-19(14-33)10-23(32)11-22/h3-6,9-13,25-26H,7-8,15-17H2,1-2H3,(H,34,37)(H,35,38)/t25-,26+/m0/s1
InChIKeyWWEOSZOXCFFDDI-IZZNHLLZSA-N
MW572.59 g/mol
LogP3.12
Rot. Bonds2

About 3-fluoro-5-[(3R,8S)-22-methoxy-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-6-carbonyl]benzonitrile

3-fluoro-5-[(3R,8S)-22-methoxy-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-6-carbonyl]benzonitrile (PubChem CID 163309599) has the molecular formula C31H29FN4O6 and a molecular weight of 572.59 g/mol. Its IUPAC name is 3-fluoro-5-[(3R,8S)-22-methoxy-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-6-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[(3R,8S)-22-methoxy-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-6-carbonyl]benzonitrile
PubChem CID163309599
Molecular FormulaC31H29FN4O6
Molecular Weight572.59 g/mol
Exact Mass572.21
IUPAC Name3-fluoro-5-[(3R,8S)-22-methoxy-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-6-carbonyl]benzonitrile
SMILESCOc1cc2ccc1CNC(=O)COc1cc(ccc1C)C(=O)N[C@H]1CN(C(=O)c3cc(F)cc(C#N)c3)CC[C@H]1O2
InChIInChI=1S/C31H29FN4O6/c1-18-3-4-20-12-27(18)41-17-29(37)34-15-21-5-6-24(13-28(21)40-2)42-26-7-8-36(16-25(26)35-30(20)38)31(39)22-9-19(14-33)10-23(32)11-22/h3-6,9-13,25-26H,7-8,15-17H2,1-2H3,(H,34,37)(H,35,38)/t25-,26+/m0/s1
InChIKeyWWEOSZOXCFFDDI-IZZNHLLZSA-N
XLogP3.12
TPSA129.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.59
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-fluoro-5-[(3R,8S)-22-methoxy-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-6-carbonyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(3R,8S)-22-methoxy-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-6-carbonyl]benzonitrile?
The IUPAC name of 3-fluoro-5-[(3R,8S)-22-methoxy-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-6-carbonyl]benzonitrile (CID 163309599) is 3-fluoro-5-[(3R,8S)-22-methoxy-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-6-carbonyl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[(3R,8S)-22-methoxy-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-6-carbonyl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[(3R,8S)-22-methoxy-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-6-carbonyl]benzonitrile is COc1cc2ccc1CNC(=O)COc1cc(ccc1C)C(=O)N[C@H]1CN(C(=O)c3cc(F)cc(C#N)c3)CC[C@H]1O2.
What is the InChIKey of 3-fluoro-5-[(3R,8S)-22-methoxy-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-6-carbonyl]benzonitrile?
The InChIKey is WWEOSZOXCFFDDI-IZZNHLLZSA-N. The full InChI is InChI=1S/C31H29FN4O6/c1-18-3-4-20-12-27(18)41-17-29(37)34-15-21-5-6-24(13-28(21)40-2)42-26-7-8-36(16-25(26)35-30(20)38)31(39)22-9-19(14-33)10-23(32)11-22/h3-6,9-13,25-26H,7-8,15-17H2,1-2H3,(H,34,37)(H,35,38)/t25-,26+/m0/s1.
What are the key properties of 3-fluoro-5-[(3R,8S)-22-methoxy-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-6-carbonyl]benzonitrile?
3-fluoro-5-[(3R,8S)-22-methoxy-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-6-carbonyl]benzonitrile has a molecular weight of 572.59 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(3R,8S)-22-methoxy-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-6-carbonyl]benzonitrile is sourced from PubChem (CID 163309599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).