(9S)-14,18-dichloro-15-fluoro-7,11-dioxa-2,13,17,19-tetrazatetracyclo[10.7.1.02,9.016,20]icosa-1(19),12,14,16(20),17-pentaene

C14H13Cl2FN4O2 — CID 176612630

IUPAC(9S)-14,18-dichloro-15-fluoro-7,11-dioxa-2,13,17,19-tetrazatetracyclo[10.7.1.02,9.016,20]icosa-1(19),12,14,16(20),17-pentaene
SMILESFc1c(Cl)nc2c3c(nc(Cl)nc13)N1CCCCOC[C@H]1CO2
InChIInChI=1S/C14H13Cl2FN4O2/c15-11-9(17)10-8-12(20-14(16)18-10)21-3-1-2-4-22-5-7(21)6-23-13(8)19-11/h7H,1-6H2/t7-/m0/s1
InChIKeyQTBBAAJACBANFE-ZETCQYMHSA-N
MW359.19 g/mol
LogP2.85
Rot. Bonds

About (9S)-14,18-dichloro-15-fluoro-7,11-dioxa-2,13,17,19-tetrazatetracyclo[10.7.1.02,9.016,20]icosa-1(19),12,14,16(20),17-pentaene

(9S)-14,18-dichloro-15-fluoro-7,11-dioxa-2,13,17,19-tetrazatetracyclo[10.7.1.02,9.016,20]icosa-1(19),12,14,16(20),17-pentaene (PubChem CID 176612630) has the molecular formula C14H13Cl2FN4O2 and a molecular weight of 359.19 g/mol. Its IUPAC name is (9S)-14,18-dichloro-15-fluoro-7,11-dioxa-2,13,17,19-tetrazatetracyclo[10.7.1.02,9.016,20]icosa-1(19),12,14,16(20),17-pentaene.

Molecular Properties

Compound Name(9S)-14,18-dichloro-15-fluoro-7,11-dioxa-2,13,17,19-tetrazatetracyclo[10.7.1.02,9.016,20]icosa-1(19),12,14,16(20),17-pentaene
PubChem CID176612630
Molecular FormulaC14H13Cl2FN4O2
Molecular Weight359.19 g/mol
Exact Mass358.04
IUPAC Name(9S)-14,18-dichloro-15-fluoro-7,11-dioxa-2,13,17,19-tetrazatetracyclo[10.7.1.02,9.016,20]icosa-1(19),12,14,16(20),17-pentaene
SMILESFc1c(Cl)nc2c3c(nc(Cl)nc13)N1CCCCOC[C@H]1CO2
InChIInChI=1S/C14H13Cl2FN4O2/c15-11-9(17)10-8-12(20-14(16)18-10)21-3-1-2-4-22-5-7(21)6-23-13(8)19-11/h7H,1-6H2/t7-/m0/s1
InChIKeyQTBBAAJACBANFE-ZETCQYMHSA-N
XLogP2.85
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.19
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (9S)-14,18-dichloro-15-fluoro-7,11-dioxa-2,13,17,19-tetrazatetracyclo[10.7.1.02,9.016,20]icosa-1(19),12,14,16(20),17-pentaene with MolForge

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Related Compounds

(6R)-11-chloro-12-fluoro-15-methylsulfinyl-8-oxa-2,10,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene
CID 176852172
(8S)-13-chloro-14-fluoro-17-methylsulfonyl-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene
CID 176612566
13-chloro-14-fluoro-17-methylsulfanyl-10-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene
CID 176612552
(8S,10R)-13-chloro-14-fluoro-10-methyl-6-oxa-2,12,16,17-tetrazatetracyclo[9.6.1.02,8.015,18]octadeca-1(17),11,13,15(18)-tetraene
CID 178160956
(7S)-12-bromo-11-chloro-13-fluoro-16-methylsulfanyl-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene
CID 171756128
(3R)-1-(2,7-dichloro-8-fluoro-5-methylpyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol
CID 170554128
2-[(10S)-4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol
CID 90448661
[(3R)-4-(2,6-dichloro-5-fluoropyrimidin-4-yl)morpholin-3-yl]methanol
CID 87758454
2,7-dichloro-4-(2,5-dihydropyrrol-1-yl)-8-fluoro-5-methylpyrido[4,3-d]pyrimidine
CID 171783382
2-(4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl)acetonitrile
CID 90448705
(7S,8S)-8-chloro-2-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-5-oxa-2-azabicyclo[5.1.0]octane
CID 176776221
2-(4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl)-2-methylthiolane 1,1-dioxide
CID 118684048

Frequently Asked Questions

What is the IUPAC name of (9S)-14,18-dichloro-15-fluoro-7,11-dioxa-2,13,17,19-tetrazatetracyclo[10.7.1.02,9.016,20]icosa-1(19),12,14,16(20),17-pentaene?
The IUPAC name of (9S)-14,18-dichloro-15-fluoro-7,11-dioxa-2,13,17,19-tetrazatetracyclo[10.7.1.02,9.016,20]icosa-1(19),12,14,16(20),17-pentaene (CID 176612630) is (9S)-14,18-dichloro-15-fluoro-7,11-dioxa-2,13,17,19-tetrazatetracyclo[10.7.1.02,9.016,20]icosa-1(19),12,14,16(20),17-pentaene.
What is the SMILES notation for (9S)-14,18-dichloro-15-fluoro-7,11-dioxa-2,13,17,19-tetrazatetracyclo[10.7.1.02,9.016,20]icosa-1(19),12,14,16(20),17-pentaene?
The canonical SMILES for (9S)-14,18-dichloro-15-fluoro-7,11-dioxa-2,13,17,19-tetrazatetracyclo[10.7.1.02,9.016,20]icosa-1(19),12,14,16(20),17-pentaene is Fc1c(Cl)nc2c3c(nc(Cl)nc13)N1CCCCOC[C@H]1CO2.
What is the InChIKey of (9S)-14,18-dichloro-15-fluoro-7,11-dioxa-2,13,17,19-tetrazatetracyclo[10.7.1.02,9.016,20]icosa-1(19),12,14,16(20),17-pentaene?
The InChIKey is QTBBAAJACBANFE-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H13Cl2FN4O2/c15-11-9(17)10-8-12(20-14(16)18-10)21-3-1-2-4-22-5-7(21)6-23-13(8)19-11/h7H,1-6H2/t7-/m0/s1.
What are the key properties of (9S)-14,18-dichloro-15-fluoro-7,11-dioxa-2,13,17,19-tetrazatetracyclo[10.7.1.02,9.016,20]icosa-1(19),12,14,16(20),17-pentaene?
(9S)-14,18-dichloro-15-fluoro-7,11-dioxa-2,13,17,19-tetrazatetracyclo[10.7.1.02,9.016,20]icosa-1(19),12,14,16(20),17-pentaene has a molecular weight of 359.19 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-14,18-dichloro-15-fluoro-7,11-dioxa-2,13,17,19-tetrazatetracyclo[10.7.1.02,9.016,20]icosa-1(19),12,14,16(20),17-pentaene is sourced from PubChem (CID 176612630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).