2-[amino-[(Z)-2-amino-2-[4-[[(6S)-11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-13-yl]oxymethyl]phenyl]ethenyl]amino]acetaldehyde

C38H39ClFN9O5 — CID 177181750

About 2-[amino-[(Z)-2-amino-2-[4-[[(6S)-11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-13-yl]oxymethyl]phenyl]ethenyl]amino]acetaldehyde

2-[amino-[(Z)-2-amino-2-[4-[[(6S)-11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-13-yl]oxymethyl]phenyl]ethenyl]amino]acetaldehyde (PubChem CID 177181750) has the molecular formula C38H39ClFN9O5 and a molecular weight of 756.24 g/mol. Its IUPAC name is 2-[amino-[(Z)-2-amino-2-[4-[[(6S)-11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-13-yl]oxymethyl]phenyl]ethenyl]amino]acetaldehyde.

Molecular Properties

• Compound Name: 2-[amino-[(Z)-2-amino-2-[4-[[(6S)-11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-13-yl]oxymethyl]phenyl]ethenyl]amino]acetaldehyde
• PubChem CID: 177181750
• Molecular Formula: C38H39ClFN9O5
• Molecular Weight: 756.24 g/mol
• Exact Mass: 755.27
• IUPAC Name: 2-[amino-[(Z)-2-amino-2-[4-[[(6S)-11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-13-yl]oxymethyl]phenyl]ethenyl]amino]acetaldehyde
• SMILES: Cc1c(F)cc2[nH]ncc2c1-c1c(Cl)c2c3c(nc(OC4CCOCC4)nc3c1OCc1ccc(/C(N)=C/N(N)CC=O)cc1)N1C3CN[C@@H](C3)C1CO2
• InChI: InChI=1S/C38H39ClFN9O5/c1-19-25(40)13-27-24(15-44-47-27)30(19)31-33(39)35-32-34(36(31)52-17-20-2-4-21(5-3-20)26(41)16-48(42)8-9-50)45-38(54-23-6-10-51-11-7-23)46-37(32)49-22-12-28(43-14-22)29(49)18-53-35/h2-5,9,13,15-16,22-23,28-29,43H,6-8,10-12,14,17-18,41-42H2,1H3,(H,44,47)/b26-16-/t22?,28-,29?/m0/s1
• InChIKey: IBRYIIJMWDETDC-LUJXXVHBSA-N
• XLogP: 4.35
• TPSA: 179.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.24
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[amino-[(Z)-2-amino-2-[4-[[(6S)-11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-13-yl]oxymethyl]phenyl]ethenyl]amino]acetaldehyde?

The IUPAC name of 2-[amino-[(Z)-2-amino-2-[4-[[(6S)-11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-13-yl]oxymethyl]phenyl]ethenyl]amino]acetaldehyde (CID 177181750) is 2-[amino-[(Z)-2-amino-2-[4-[[(6S)-11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-13-yl]oxymethyl]phenyl]ethenyl]amino]acetaldehyde.

What is the SMILES notation for 2-[amino-[(Z)-2-amino-2-[4-[[(6S)-11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-13-yl]oxymethyl]phenyl]ethenyl]amino]acetaldehyde?

The canonical SMILES for 2-[amino-[(Z)-2-amino-2-[4-[[(6S)-11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-13-yl]oxymethyl]phenyl]ethenyl]amino]acetaldehyde is Cc1c(F)cc2[nH]ncc2c1-c1c(Cl)c2c3c(nc(OC4CCOCC4)nc3c1OCc1ccc(/C(N)=C/N(N)CC=O)cc1)N1C3CN[C@@H](C3)C1CO2.

What is the InChIKey of 2-[amino-[(Z)-2-amino-2-[4-[[(6S)-11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-13-yl]oxymethyl]phenyl]ethenyl]amino]acetaldehyde?

The InChIKey is IBRYIIJMWDETDC-LUJXXVHBSA-N. The full InChI is InChI=1S/C38H39ClFN9O5/c1-19-25(40)13-27-24(15-44-47-27)30(19)31-33(39)35-32-34(36(31)52-17-20-2-4-21(5-3-20)26(41)16-48(42)8-9-50)45-38(54-23-6-10-51-11-7-23)46-37(32)49-22-12-28(43-14-22)29(49)18-53-35/h2-5,9,13,15-16,22-23,28-29,43H,6-8,10-12,14,17-18,41-42H2,1H3,(H,44,47)/b26-16-/t22?,28-,29?/m0/s1.

What are the key properties of 2-[amino-[(Z)-2-amino-2-[4-[[(6S)-11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-13-yl]oxymethyl]phenyl]ethenyl]amino]acetaldehyde?

2-[amino-[(Z)-2-amino-2-[4-[[(6S)-11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-13-yl]oxymethyl]phenyl]ethenyl]amino]acetaldehyde has a molecular weight of 756.24 g/mol, XLogP of 4.35, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[amino-[(Z)-2-amino-2-[4-[[(6S)-11-chloro-12-(6-fluoro-5-methyl-1H-indazol-4-yl)-16-(oxan-4-yloxy)-9-oxa-2,5,15,17-tetrazapentacyclo[8.7.1.13,6.02,7.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-13-yl]oxymethyl]phenyl]ethenyl]amino]acetaldehyde is sourced from PubChem (CID 177181750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).