4,5-difluoro-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene

C16H15F2N5O — CID 136644706

IUPAC4,5-difluoro-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene
SMILESFc1cc2cc(c1F)OCCNCCNc1ccn3ncc-2c3n1
InChIInChI=1S/C16H15F2N5O/c17-12-7-10-8-13(15(12)18)24-6-4-19-2-3-20-14-1-5-23-16(22-14)11(10)9-21-23/h1,5,7-9,19H,2-4,6H2,(H,20,22)
InChIKeyPBCRFPNTOFSZHI-UHFFFAOYSA-N
MW331.33 g/mol
LogP2.07
Rot. Bonds

About 4,5-difluoro-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene

4,5-difluoro-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene (PubChem CID 136644706) has the molecular formula C16H15F2N5O and a molecular weight of 331.33 g/mol. Its IUPAC name is 4,5-difluoro-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene.

Molecular Properties

Compound Name4,5-difluoro-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene
PubChem CID136644706
Molecular FormulaC16H15F2N5O
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name4,5-difluoro-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene
SMILESFc1cc2cc(c1F)OCCNCCNc1ccn3ncc-2c3n1
InChIInChI=1S/C16H15F2N5O/c17-12-7-10-8-13(15(12)18)24-6-4-19-2-3-20-14-1-5-23-16(22-14)11(10)9-21-23/h1,5,7-9,19H,2-4,6H2,(H,20,22)
InChIKeyPBCRFPNTOFSZHI-UHFFFAOYSA-N
XLogP2.07
TPSA63.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4,5-difluoro-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene with MolForge

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Related Compounds

7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide
CID 136506212
3-fluoro-7-oxa-9,12,15,19,20,23-hexazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2,4,6(24),16(23),17,20-heptaene
CID 137210892
3-fluoro-7-oxa-13,16,20,21,24-pentazatetracyclo[15.5.2.12,6.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene
CID 137210898
4-fluoro-7-oxa-10,13,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-14-one
CID 118372844
7-oxa-11,16,20,21,24-pentazatetracyclo[15.5.2.12,6.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene
CID 137006950
7-oxa-11,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-9-one
CID 159906571
4-fluoro-7-oxa-10,18,19,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-14-one
CID 144918238
(9S)-3-fluoro-7,11-dioxa-14,17,21,22,25-pentazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene
CID 137215029
4-fluoro-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-11-one
CID 144702355
14-oxa-7,11,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene
CID 90451143
(15R)-4-fluoro-7-oxa-11,17,21,22,25-pentazapentacyclo[16.5.2.12,6.011,15.021,24]hexacosa-1(24),2(26),3,5,18(25),19,22-heptaene
CID 137013977
cyclopropyl-[4-(hydroxymethyl)-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl]methanone
CID 136506269

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene?
The IUPAC name of 4,5-difluoro-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene (CID 136644706) is 4,5-difluoro-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene.
What is the SMILES notation for 4,5-difluoro-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene?
The canonical SMILES for 4,5-difluoro-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene is Fc1cc2cc(c1F)OCCNCCNc1ccn3ncc-2c3n1.
What is the InChIKey of 4,5-difluoro-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene?
The InChIKey is PBCRFPNTOFSZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N5O/c17-12-7-10-8-13(15(12)18)24-6-4-19-2-3-20-14-1-5-23-16(22-14)11(10)9-21-23/h1,5,7-9,19H,2-4,6H2,(H,20,22).
What are the key properties of 4,5-difluoro-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene?
4,5-difluoro-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene has a molecular weight of 331.33 g/mol, XLogP of 2.07, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene is sourced from PubChem (CID 136644706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).