23-amino-11-[(2-chloro-4-fluoro-6-methoxyphenyl)methoxy]-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-ol

C30H31ClFN5O4 — CID 170003454

About 23-amino-11-[(2-chloro-4-fluoro-6-methoxyphenyl)methoxy]-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-ol

23-amino-11-[(2-chloro-4-fluoro-6-methoxyphenyl)methoxy]-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-ol (PubChem CID 170003454) has the molecular formula C30H31ClFN5O4 and a molecular weight of 580.06 g/mol. Its IUPAC name is 23-amino-11-[(2-chloro-4-fluoro-6-methoxyphenyl)methoxy]-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-ol.

Molecular Properties

• Compound Name: 23-amino-11-[(2-chloro-4-fluoro-6-methoxyphenyl)methoxy]-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-ol
• PubChem CID: 170003454
• Molecular Formula: C30H31ClFN5O4
• Molecular Weight: 580.06 g/mol
• Exact Mass: 579.20
• IUPAC Name: 23-amino-11-[(2-chloro-4-fluoro-6-methoxyphenyl)methoxy]-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-ol
• SMILES: COc1cc(F)cc(Cl)c1COc1ccc2cc1COCCCCNC(O)c1ccc(c(N)c1)-c1ccnc(n1)N2
• InChI: InChI=1S/C30H31ClFN5O4/c1-39-28-15-20(32)14-24(31)23(28)17-41-27-7-5-21-12-19(27)16-40-11-3-2-9-34-29(38)18-4-6-22(25(33)13-18)26-8-10-35-30(36-21)37-26/h4-8,10,12-15,29,34,38H,2-3,9,11,16-17,33H2,1H3,(H,35,36,37)
• InChIKey: QRBALJMTVKLYIT-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 123.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.06
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 23-amino-11-[(2-chloro-4-fluoro-6-methoxyphenyl)methoxy]-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-ol?

The IUPAC name of 23-amino-11-[(2-chloro-4-fluoro-6-methoxyphenyl)methoxy]-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-ol (CID 170003454) is 23-amino-11-[(2-chloro-4-fluoro-6-methoxyphenyl)methoxy]-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-ol.

What is the SMILES notation for 23-amino-11-[(2-chloro-4-fluoro-6-methoxyphenyl)methoxy]-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-ol?

The canonical SMILES for 23-amino-11-[(2-chloro-4-fluoro-6-methoxyphenyl)methoxy]-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-ol is COc1cc(F)cc(Cl)c1COc1ccc2cc1COCCCCNC(O)c1ccc(c(N)c1)-c1ccnc(n1)N2.

What is the InChIKey of 23-amino-11-[(2-chloro-4-fluoro-6-methoxyphenyl)methoxy]-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-ol?

The InChIKey is QRBALJMTVKLYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFN5O4/c1-39-28-15-20(32)14-24(31)23(28)17-41-27-7-5-21-12-19(27)16-40-11-3-2-9-34-29(38)18-4-6-22(25(33)13-18)26-8-10-35-30(36-21)37-26/h4-8,10,12-15,29,34,38H,2-3,9,11,16-17,33H2,1H3,(H,35,36,37).

What are the key properties of 23-amino-11-[(2-chloro-4-fluoro-6-methoxyphenyl)methoxy]-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-ol?

23-amino-11-[(2-chloro-4-fluoro-6-methoxyphenyl)methoxy]-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-ol has a molecular weight of 580.06 g/mol, XLogP of 5.74, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 23-amino-11-[(2-chloro-4-fluoro-6-methoxyphenyl)methoxy]-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-ol is sourced from PubChem (CID 170003454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).