7,7-difluoro-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one

C19H18F2N4O — CID 135961340

IUPAC7,7-difluoro-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
SMILESCC(C)N1C(=O)C(F)(F)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4
InChIInChI=1S/C19H18F2N4O/c1-9(2)25-15-6-12-11-5-3-4-10-8-22-24-16(10)17(11)23-14(12)7-13(15)19(20,21)18(25)26/h6-9,23H,3-5H2,1-2H3,(H,22,24)
InChIKeySRFLCXVMUUCJCF-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.89
Rot. Bonds1

About 7,7-difluoro-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one

7,7-difluoro-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one (PubChem CID 135961340) has the molecular formula C19H18F2N4O and a molecular weight of 356.38 g/mol. Its IUPAC name is 7,7-difluoro-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one.

Molecular Properties

Compound Name7,7-difluoro-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
PubChem CID135961340
Molecular FormulaC19H18F2N4O
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name7,7-difluoro-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
SMILESCC(C)N1C(=O)C(F)(F)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4
InChIInChI=1S/C19H18F2N4O/c1-9(2)25-15-6-12-11-5-3-4-10-8-22-24-16(10)17(11)23-14(12)7-13(15)19(20,21)18(25)26/h6-9,23H,3-5H2,1-2H3,(H,22,24)
InChIKeySRFLCXVMUUCJCF-UHFFFAOYSA-N
XLogP3.89
TPSA64.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,7-difluoro-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
The IUPAC name of 7,7-difluoro-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one (CID 135961340) is 7,7-difluoro-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one.
What is the SMILES notation for 7,7-difluoro-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
The canonical SMILES for 7,7-difluoro-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one is CC(C)N1C(=O)C(F)(F)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.
What is the InChIKey of 7,7-difluoro-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
The InChIKey is SRFLCXVMUUCJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O/c1-9(2)25-15-6-12-11-5-3-4-10-8-22-24-16(10)17(11)23-14(12)7-13(15)19(20,21)18(25)26/h6-9,23H,3-5H2,1-2H3,(H,22,24).
What are the key properties of 7,7-difluoro-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
7,7-difluoro-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one has a molecular weight of 356.38 g/mol, XLogP of 3.89, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-difluoro-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one is sourced from PubChem (CID 135961340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).