ethane;(2S)-2-[14-fluoro-15-methyl-6-(2-methylbutyl)-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanal

C30H37FN2O3 — CID 169179066

About ethane;(2S)-2-[14-fluoro-15-methyl-6-(2-methylbutyl)-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanal

ethane;(2S)-2-[14-fluoro-15-methyl-6-(2-methylbutyl)-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanal (PubChem CID 169179066) has the molecular formula C30H37FN2O3 and a molecular weight of 492.64 g/mol. Its IUPAC name is ethane;(2S)-2-[14-fluoro-15-methyl-6-(2-methylbutyl)-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanal.

Molecular Properties

• Compound Name: ethane;(2S)-2-[14-fluoro-15-methyl-6-(2-methylbutyl)-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanal
• PubChem CID: 169179066
• Molecular Formula: C30H37FN2O3
• Molecular Weight: 492.64 g/mol
• Exact Mass: 492.28
• IUPAC Name: ethane;(2S)-2-[14-fluoro-15-methyl-6-(2-methylbutyl)-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanal
• SMILES: CC.CCC(C)Cc1c([C@](O)(C=O)CC)cc2n(c1=O)Cc1c-2nc2cc(F)c(C)c3c2c1CCC3
• InChI: InChI=1S/C28H31FN2O3.C2H6/c1-5-15(3)10-19-21(28(34,6-2)14-32)11-24-26-20(13-31(24)27(19)33)18-9-7-8-17-16(4)22(29)12-23(30-26)25(17)18;1-2/h11-12,14-15,34H,5-10,13H2,1-4H3;1-2H3/t15?,28-;/m1./s1
• InChIKey: KFTIZCCTKFVGPH-DDXUXMEOSA-N
• XLogP: 5.77
• TPSA: 72.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.64
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;(2S)-2-[14-fluoro-15-methyl-6-(2-methylbutyl)-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanal?

The IUPAC name of ethane;(2S)-2-[14-fluoro-15-methyl-6-(2-methylbutyl)-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanal (CID 169179066) is ethane;(2S)-2-[14-fluoro-15-methyl-6-(2-methylbutyl)-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanal.

What is the SMILES notation for ethane;(2S)-2-[14-fluoro-15-methyl-6-(2-methylbutyl)-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanal?

The canonical SMILES for ethane;(2S)-2-[14-fluoro-15-methyl-6-(2-methylbutyl)-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanal is CC.CCC(C)Cc1c([C@](O)(C=O)CC)cc2n(c1=O)Cc1c-2nc2cc(F)c(C)c3c2c1CCC3.

What is the InChIKey of ethane;(2S)-2-[14-fluoro-15-methyl-6-(2-methylbutyl)-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanal?

The InChIKey is KFTIZCCTKFVGPH-DDXUXMEOSA-N. The full InChI is InChI=1S/C28H31FN2O3.C2H6/c1-5-15(3)10-19-21(28(34,6-2)14-32)11-24-26-20(13-31(24)27(19)33)18-9-7-8-17-16(4)22(29)12-23(30-26)25(17)18;1-2/h11-12,14-15,34H,5-10,13H2,1-4H3;1-2H3/t15?,28-;/m1./s1.

What are the key properties of ethane;(2S)-2-[14-fluoro-15-methyl-6-(2-methylbutyl)-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanal?

ethane;(2S)-2-[14-fluoro-15-methyl-6-(2-methylbutyl)-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanal has a molecular weight of 492.64 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(2S)-2-[14-fluoro-15-methyl-6-(2-methylbutyl)-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanal is sourced from PubChem (CID 169179066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).