14,15-difluoro-4-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12,14,16-heptaen-9-one

C19H18F2N6O — CID 139357288

IUPAC14,15-difluoro-4-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12,14,16-heptaen-9-one
SMILESCN1CCCN(c2ccc3[nH]c(=O)c4nc5cc(F)c(F)cc5n4c3n2)CC1
InChIInChI=1S/C19H18F2N6O/c1-25-5-2-6-26(8-7-25)16-4-3-13-17(24-16)27-15-10-12(21)11(20)9-14(15)22-18(27)19(28)23-13/h3-4,9-10H,2,5-8H2,1H3,(H,23,28)
InChIKeyCNNVUXIXPGGCOB-UHFFFAOYSA-N
MW384.39 g/mol
LogP2.14
Rot. Bonds1

About 14,15-difluoro-4-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12,14,16-heptaen-9-one

14,15-difluoro-4-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12,14,16-heptaen-9-one (PubChem CID 139357288) has the molecular formula C19H18F2N6O and a molecular weight of 384.39 g/mol. Its IUPAC name is 14,15-difluoro-4-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12,14,16-heptaen-9-one.

Molecular Properties

Compound Name14,15-difluoro-4-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12,14,16-heptaen-9-one
PubChem CID139357288
Molecular FormulaC19H18F2N6O
Molecular Weight384.39 g/mol
Exact Mass384.15
IUPAC Name14,15-difluoro-4-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12,14,16-heptaen-9-one
SMILESCN1CCCN(c2ccc3[nH]c(=O)c4nc5cc(F)c(F)cc5n4c3n2)CC1
InChIInChI=1S/C19H18F2N6O/c1-25-5-2-6-26(8-7-25)16-4-3-13-17(24-16)27-15-10-12(21)11(20)9-14(15)22-18(27)19(28)23-13/h3-4,9-10H,2,5-8H2,1H3,(H,23,28)
InChIKeyCNNVUXIXPGGCOB-UHFFFAOYSA-N
XLogP2.14
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 14,15-difluoro-4-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12,14,16-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,15-difluoro-4-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12,14,16-heptaen-9-one?
The IUPAC name of 14,15-difluoro-4-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12,14,16-heptaen-9-one (CID 139357288) is 14,15-difluoro-4-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12,14,16-heptaen-9-one.
What is the SMILES notation for 14,15-difluoro-4-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12,14,16-heptaen-9-one?
The canonical SMILES for 14,15-difluoro-4-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12,14,16-heptaen-9-one is CN1CCCN(c2ccc3[nH]c(=O)c4nc5cc(F)c(F)cc5n4c3n2)CC1.
What is the InChIKey of 14,15-difluoro-4-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12,14,16-heptaen-9-one?
The InChIKey is CNNVUXIXPGGCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N6O/c1-25-5-2-6-26(8-7-25)16-4-3-13-17(24-16)27-15-10-12(21)11(20)9-14(15)22-18(27)19(28)23-13/h3-4,9-10H,2,5-8H2,1H3,(H,23,28).
What are the key properties of 14,15-difluoro-4-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12,14,16-heptaen-9-one?
14,15-difluoro-4-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12,14,16-heptaen-9-one has a molecular weight of 384.39 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14,15-difluoro-4-(4-methyl-1,4-diazepan-1-yl)-1,3,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12,14,16-heptaen-9-one is sourced from PubChem (CID 139357288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).