(2R)-1-[11-[3-chloro-4-[(5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)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]-3-(ethylamino)propan-2-ol

C30H32ClFN6O2S — CID 143192490

About (2R)-1-[11-[3-chloro-4-[(5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)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]-3-(ethylamino)propan-2-ol

(2R)-1-[11-[3-chloro-4-[(5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)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]-3-(ethylamino)propan-2-ol (PubChem CID 143192490) has the molecular formula C30H32ClFN6O2S and a molecular weight of 595.14 g/mol. Its IUPAC name is (2R)-1-[11-[3-chloro-4-[(5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)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]-3-(ethylamino)propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[11-[3-chloro-4-[(5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)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]-3-(ethylamino)propan-2-ol
• PubChem CID: 143192490
• Molecular Formula: C30H32ClFN6O2S
• Molecular Weight: 595.14 g/mol
• Exact Mass: 594.20
• IUPAC Name: (2R)-1-[11-[3-chloro-4-[(5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)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]-3-(ethylamino)propan-2-ol
• SMILES: CCNC[C@@H](O)Cn1cc2c(n1)CCc1c-2sc2ncnc(Nc3ccc(OCC4(C)C=CC=C(F)C4)c(Cl)c3)c12
• InChI: InChI=1S/C30H32ClFN6O2S/c1-3-33-13-20(39)14-38-15-22-24(37-38)8-7-21-26-28(34-17-35-29(26)41-27(21)22)36-19-6-9-25(23(31)11-19)40-16-30(2)10-4-5-18(32)12-30/h4-6,9-11,15,17,20,33,39H,3,7-8,12-14,16H2,1-2H3,(H,34,35,36)/t20-,30?/m1/s1
• InChIKey: NSGGRJXZMNNVRN-UEWHNOOISA-N
• XLogP: 6.22
• TPSA: 97.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.14
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[11-[3-chloro-4-[(5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)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]-3-(ethylamino)propan-2-ol?

The IUPAC name of (2R)-1-[11-[3-chloro-4-[(5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)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]-3-(ethylamino)propan-2-ol (CID 143192490) is (2R)-1-[11-[3-chloro-4-[(5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)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]-3-(ethylamino)propan-2-ol.

What is the SMILES notation for (2R)-1-[11-[3-chloro-4-[(5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)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]-3-(ethylamino)propan-2-ol?

The canonical SMILES for (2R)-1-[11-[3-chloro-4-[(5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)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]-3-(ethylamino)propan-2-ol is CCNC[C@@H](O)Cn1cc2c(n1)CCc1c-2sc2ncnc(Nc3ccc(OCC4(C)C=CC=C(F)C4)c(Cl)c3)c12.

What is the InChIKey of (2R)-1-[11-[3-chloro-4-[(5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)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]-3-(ethylamino)propan-2-ol?

The InChIKey is NSGGRJXZMNNVRN-UEWHNOOISA-N. The full InChI is InChI=1S/C30H32ClFN6O2S/c1-3-33-13-20(39)14-38-15-22-24(37-38)8-7-21-26-28(34-17-35-29(26)41-27(21)22)36-19-6-9-25(23(31)11-19)40-16-30(2)10-4-5-18(32)12-30/h4-6,9-11,15,17,20,33,39H,3,7-8,12-14,16H2,1-2H3,(H,34,35,36)/t20-,30?/m1/s1.

What are the key properties of (2R)-1-[11-[3-chloro-4-[(5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)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]-3-(ethylamino)propan-2-ol?

(2R)-1-[11-[3-chloro-4-[(5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)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]-3-(ethylamino)propan-2-ol has a molecular weight of 595.14 g/mol, XLogP of 6.22, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[11-[3-chloro-4-[(5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)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]-3-(ethylamino)propan-2-ol is sourced from PubChem (CID 143192490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).