N-[(10S,23S)-18-fluoro-10-hydroxy-10,19-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3-hydroxy-2-methylbutanamide

C28H28FN3O6 — CID 170039860

About N-[(10S,23S)-18-fluoro-10-hydroxy-10,19-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3-hydroxy-2-methylbutanamide

N-[(10S,23S)-18-fluoro-10-hydroxy-10,19-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3-hydroxy-2-methylbutanamide (PubChem CID 170039860) has the molecular formula C28H28FN3O6 and a molecular weight of 521.55 g/mol. Its IUPAC name is N-[(10S,23S)-18-fluoro-10-hydroxy-10,19-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3-hydroxy-2-methylbutanamide.

Molecular Properties

• Compound Name: N-[(10S,23S)-18-fluoro-10-hydroxy-10,19-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3-hydroxy-2-methylbutanamide
• PubChem CID: 170039860
• Molecular Formula: C28H28FN3O6
• Molecular Weight: 521.55 g/mol
• Exact Mass: 521.20
• IUPAC Name: N-[(10S,23S)-18-fluoro-10-hydroxy-10,19-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3-hydroxy-2-methylbutanamide
• SMILES: Cc1c(F)cc2nc3c(c4c2c1CC[C@@H]4NC(=O)C(C)C(C)O)Cn1c-3cc2c(c1=O)COC(=O)[C@@]2(C)O
• InChI: InChI=1S/C28H28FN3O6/c1-11(13(3)33)25(34)31-19-6-5-14-12(2)18(29)8-20-22(14)23(19)15-9-32-21(24(15)30-20)7-17-16(26(32)35)10-38-27(36)28(17,4)37/h7-8,11,13,19,33,37H,5-6,9-10H2,1-4H3,(H,31,34)/t11?,13?,19-,28-/m0/s1
• InChIKey: BKSNYRYBZJVVRX-QGGZCICFSA-N
• XLogP: 2.26
• TPSA: 130.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.55
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(10S,23S)-18-fluoro-10-hydroxy-10,19-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3-hydroxy-2-methylbutanamide?

The IUPAC name of N-[(10S,23S)-18-fluoro-10-hydroxy-10,19-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3-hydroxy-2-methylbutanamide (CID 170039860) is N-[(10S,23S)-18-fluoro-10-hydroxy-10,19-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3-hydroxy-2-methylbutanamide.

What is the SMILES notation for N-[(10S,23S)-18-fluoro-10-hydroxy-10,19-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3-hydroxy-2-methylbutanamide?

The canonical SMILES for N-[(10S,23S)-18-fluoro-10-hydroxy-10,19-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3-hydroxy-2-methylbutanamide is Cc1c(F)cc2nc3c(c4c2c1CC[C@@H]4NC(=O)C(C)C(C)O)Cn1c-3cc2c(c1=O)COC(=O)[C@@]2(C)O.

What is the InChIKey of N-[(10S,23S)-18-fluoro-10-hydroxy-10,19-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3-hydroxy-2-methylbutanamide?

The InChIKey is BKSNYRYBZJVVRX-QGGZCICFSA-N. The full InChI is InChI=1S/C28H28FN3O6/c1-11(13(3)33)25(34)31-19-6-5-14-12(2)18(29)8-20-22(14)23(19)15-9-32-21(24(15)30-20)7-17-16(26(32)35)10-38-27(36)28(17,4)37/h7-8,11,13,19,33,37H,5-6,9-10H2,1-4H3,(H,31,34)/t11?,13?,19-,28-/m0/s1.

What are the key properties of N-[(10S,23S)-18-fluoro-10-hydroxy-10,19-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3-hydroxy-2-methylbutanamide?

N-[(10S,23S)-18-fluoro-10-hydroxy-10,19-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3-hydroxy-2-methylbutanamide has a molecular weight of 521.55 g/mol, XLogP of 2.26, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(10S,23S)-18-fluoro-10-hydroxy-10,19-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3-hydroxy-2-methylbutanamide is sourced from PubChem (CID 170039860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).