2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-1-morpholin-4-ylethanone

C30H26ClFN6O3S — CID 58346784

About 2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-1-morpholin-4-ylethanone

2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-1-morpholin-4-ylethanone (PubChem CID 58346784) has the molecular formula C30H26ClFN6O3S and a molecular weight of 605.10 g/mol. Its IUPAC name is 2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-1-morpholin-4-ylethanone.

Molecular Properties

• Compound Name: 2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-1-morpholin-4-ylethanone
• PubChem CID: 58346784
• Molecular Formula: C30H26ClFN6O3S
• Molecular Weight: 605.10 g/mol
• Exact Mass: 604.15
• IUPAC Name: 2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-1-morpholin-4-ylethanone
• SMILES: O=C(Cn1cc2c(n1)CCc1c-2sc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12)N1CCOCC1
• InChI: InChI=1S/C30H26ClFN6O3S/c31-23-13-20(4-7-25(23)41-16-18-2-1-3-19(32)12-18)35-29-27-21-5-6-24-22(28(21)42-30(27)34-17-33-29)14-38(36-24)15-26(39)37-8-10-40-11-9-37/h1-4,7,12-14,17H,5-6,8-11,15-16H2,(H,33,34,35)
• InChIKey: INDMVWOZEDQQGQ-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 94.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.10
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-1-morpholin-4-ylethanone?

The IUPAC name of 2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-1-morpholin-4-ylethanone (CID 58346784) is 2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-1-morpholin-4-ylethanone.

What is the SMILES notation for 2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-1-morpholin-4-ylethanone?

The canonical SMILES for 2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-1-morpholin-4-ylethanone is O=C(Cn1cc2c(n1)CCc1c-2sc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12)N1CCOCC1.

What is the InChIKey of 2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-1-morpholin-4-ylethanone?

The InChIKey is INDMVWOZEDQQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClFN6O3S/c31-23-13-20(4-7-25(23)41-16-18-2-1-3-19(32)12-18)35-29-27-21-5-6-24-22(28(21)42-30(27)34-17-33-29)14-38(36-24)15-26(39)37-8-10-40-11-9-37/h1-4,7,12-14,17H,5-6,8-11,15-16H2,(H,33,34,35).

What are the key properties of 2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-1-morpholin-4-ylethanone?

2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-1-morpholin-4-ylethanone has a molecular weight of 605.10 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 58346784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).