4-(dimethylamino)-1-[(14S)-5-[2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]but-2-en-1-one

C30H29FN10O3 — CID 175872139

About 4-(dimethylamino)-1-[(14S)-5-[2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]but-2-en-1-one

4-(dimethylamino)-1-[(14S)-5-[2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]but-2-en-1-one (PubChem CID 175872139) has the molecular formula C30H29FN10O3 and a molecular weight of 596.63 g/mol. Its IUPAC name is 4-(dimethylamino)-1-[(14S)-5-[2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: 4-(dimethylamino)-1-[(14S)-5-[2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]but-2-en-1-one
• PubChem CID: 175872139
• Molecular Formula: C30H29FN10O3
• Molecular Weight: 596.63 g/mol
• Exact Mass: 596.24
• IUPAC Name: 4-(dimethylamino)-1-[(14S)-5-[2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]but-2-en-1-one
• SMILES: CN(C)CC=CC(=O)N1CCN2C[C@H]1COc1cc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)cc4F)c3nc12
• InChI: InChI=1S/C30H29FN10O3/c1-38(2)8-3-4-27(42)40-11-10-39-15-19(40)16-43-25-14-24-28(37-30(25)39)29(34-17-32-24)36-23-6-5-20(12-22(23)31)44-21-7-9-41-26(13-21)33-18-35-41/h3-7,9,12-14,17-19H,8,10-11,15-16H2,1-2H3,(H,32,34,36)/t19-/m0/s1
• InChIKey: NZLHDNJQEVFFAK-IBGZPJMESA-N
• XLogP: 3.27
• TPSA: 126.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.63
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1-[(14S)-5-[2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]but-2-en-1-one?

The IUPAC name of 4-(dimethylamino)-1-[(14S)-5-[2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]but-2-en-1-one (CID 175872139) is 4-(dimethylamino)-1-[(14S)-5-[2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]but-2-en-1-one.

What is the SMILES notation for 4-(dimethylamino)-1-[(14S)-5-[2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]but-2-en-1-one?

The canonical SMILES for 4-(dimethylamino)-1-[(14S)-5-[2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]but-2-en-1-one is CN(C)CC=CC(=O)N1CCN2C[C@H]1COc1cc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)cc4F)c3nc12.

What is the InChIKey of 4-(dimethylamino)-1-[(14S)-5-[2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]but-2-en-1-one?

The InChIKey is NZLHDNJQEVFFAK-IBGZPJMESA-N. The full InChI is InChI=1S/C30H29FN10O3/c1-38(2)8-3-4-27(42)40-11-10-39-15-19(40)16-43-25-14-24-28(37-30(25)39)29(34-17-32-24)36-23-6-5-20(12-22(23)31)44-21-7-9-41-26(13-21)33-18-35-41/h3-7,9,12-14,17-19H,8,10-11,15-16H2,1-2H3,(H,32,34,36)/t19-/m0/s1.

What are the key properties of 4-(dimethylamino)-1-[(14S)-5-[2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]but-2-en-1-one?

4-(dimethylamino)-1-[(14S)-5-[2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]but-2-en-1-one has a molecular weight of 596.63 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-1-[(14S)-5-[2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]but-2-en-1-one is sourced from PubChem (CID 175872139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).