16,17-difluoro-5-hydroxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one

C18H8F2N2O2 — CID 164664210

IUPAC16,17-difluoro-5-hydroxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one
SMILESO=c1c2c(F)c(F)ccc2c2nccc3c4cc(O)ccc4n1c32
InChIInChI=1S/C18H8F2N2O2/c19-12-3-2-10-14(15(12)20)18(24)22-13-4-1-8(23)7-11(13)9-5-6-21-16(10)17(9)22/h1-7,23H
InChIKeyBPCMYLSJTWKXMV-UHFFFAOYSA-N
MW322.27 g/mol
LogP3.58
Rot. Bonds

About 16,17-difluoro-5-hydroxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one

16,17-difluoro-5-hydroxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one (PubChem CID 164664210) has the molecular formula C18H8F2N2O2 and a molecular weight of 322.27 g/mol. Its IUPAC name is 16,17-difluoro-5-hydroxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one.

Molecular Properties

Compound Name16,17-difluoro-5-hydroxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one
PubChem CID164664210
Molecular FormulaC18H8F2N2O2
Molecular Weight322.27 g/mol
Exact Mass322.06
IUPAC Name16,17-difluoro-5-hydroxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one
SMILESO=c1c2c(F)c(F)ccc2c2nccc3c4cc(O)ccc4n1c32
InChIInChI=1S/C18H8F2N2O2/c19-12-3-2-10-14(15(12)20)18(24)22-13-4-1-8(23)7-11(13)9-5-6-21-16(10)17(9)22/h1-7,23H
InChIKeyBPCMYLSJTWKXMV-UHFFFAOYSA-N
XLogP3.58
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 16,17-difluoro-5-hydroxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16,17-difluoro-5-hydroxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one?
The IUPAC name of 16,17-difluoro-5-hydroxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one (CID 164664210) is 16,17-difluoro-5-hydroxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one.
What is the SMILES notation for 16,17-difluoro-5-hydroxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one?
The canonical SMILES for 16,17-difluoro-5-hydroxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one is O=c1c2c(F)c(F)ccc2c2nccc3c4cc(O)ccc4n1c32.
What is the InChIKey of 16,17-difluoro-5-hydroxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one?
The InChIKey is BPCMYLSJTWKXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8F2N2O2/c19-12-3-2-10-14(15(12)20)18(24)22-13-4-1-8(23)7-11(13)9-5-6-21-16(10)17(9)22/h1-7,23H.
What are the key properties of 16,17-difluoro-5-hydroxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one?
16,17-difluoro-5-hydroxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one has a molecular weight of 322.27 g/mol, XLogP of 3.58, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-difluoro-5-hydroxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one is sourced from PubChem (CID 164664210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).