5,21-dichloro-13-[2-(diethylamino)ethyl]-7,19-difluoro-3-[(4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;methanol

C33H34Cl2F2N4O6 — CID 142220969

About 5,21-dichloro-13-[2-(diethylamino)ethyl]-7,19-difluoro-3-[(4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;methanol

5,21-dichloro-13-[2-(diethylamino)ethyl]-7,19-difluoro-3-[(4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;methanol (PubChem CID 142220969) has the molecular formula C33H34Cl2F2N4O6 and a molecular weight of 691.56 g/mol. Its IUPAC name is 5,21-dichloro-13-[2-(diethylamino)ethyl]-7,19-difluoro-3-[(4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;methanol.

Molecular Properties

• Compound Name: 5,21-dichloro-13-[2-(diethylamino)ethyl]-7,19-difluoro-3-[(4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;methanol
• PubChem CID: 142220969
• Molecular Formula: C33H34Cl2F2N4O6
• Molecular Weight: 691.56 g/mol
• Exact Mass: 690.18
• IUPAC Name: 5,21-dichloro-13-[2-(diethylamino)ethyl]-7,19-difluoro-3-[(4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;methanol
• SMILES: CCN(CC)CCN1C(=O)c2c(c3c4cc(F)cc(Cl)c4n(C4C[C@@H](O)C[C@@H](CO)O4)c3c3[nH]c4c(Cl)cc(F)cc4c23)C1=O.CO
• InChI: InChI=1S/C32H30Cl2F2N4O5.CH4O/c1-3-38(4-2)5-6-39-31(43)25-23-18-7-14(35)9-20(33)27(18)37-28(23)30-24(26(25)32(39)44)19-8-15(36)10-21(34)29(19)40(30)22-12-16(42)11-17(13-41)45-22;1-2/h7-10,16-17,22,37,41-42H,3-6,11-13H2,1-2H3;2H,1H3/t16-,17-,22?;/m0./s1
• InChIKey: APYQNQYFFMXUJX-NOTLSSCQSA-N
• XLogP: 5.59
• TPSA: 131.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.56
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,21-dichloro-13-[2-(diethylamino)ethyl]-7,19-difluoro-3-[(4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;methanol?

The IUPAC name of 5,21-dichloro-13-[2-(diethylamino)ethyl]-7,19-difluoro-3-[(4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;methanol (CID 142220969) is 5,21-dichloro-13-[2-(diethylamino)ethyl]-7,19-difluoro-3-[(4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;methanol.

What is the SMILES notation for 5,21-dichloro-13-[2-(diethylamino)ethyl]-7,19-difluoro-3-[(4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;methanol?

The canonical SMILES for 5,21-dichloro-13-[2-(diethylamino)ethyl]-7,19-difluoro-3-[(4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;methanol is CCN(CC)CCN1C(=O)c2c(c3c4cc(F)cc(Cl)c4n(C4C[C@@H](O)C[C@@H](CO)O4)c3c3[nH]c4c(Cl)cc(F)cc4c23)C1=O.CO.

What is the InChIKey of 5,21-dichloro-13-[2-(diethylamino)ethyl]-7,19-difluoro-3-[(4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;methanol?

The InChIKey is APYQNQYFFMXUJX-NOTLSSCQSA-N. The full InChI is InChI=1S/C32H30Cl2F2N4O5.CH4O/c1-3-38(4-2)5-6-39-31(43)25-23-18-7-14(35)9-20(33)27(18)37-28(23)30-24(26(25)32(39)44)19-8-15(36)10-21(34)29(19)40(30)22-12-16(42)11-17(13-41)45-22;1-2/h7-10,16-17,22,37,41-42H,3-6,11-13H2,1-2H3;2H,1H3/t16-,17-,22?;/m0./s1.

What are the key properties of 5,21-dichloro-13-[2-(diethylamino)ethyl]-7,19-difluoro-3-[(4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;methanol?

5,21-dichloro-13-[2-(diethylamino)ethyl]-7,19-difluoro-3-[(4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;methanol has a molecular weight of 691.56 g/mol, XLogP of 5.59, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5,21-dichloro-13-[2-(diethylamino)ethyl]-7,19-difluoro-3-[(4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;methanol is sourced from PubChem (CID 142220969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).