15-chloro-11-[(2-fluoro-5-nitrophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one

C21H11ClFN3O4 — CID 25217858

IUPAC15-chloro-11-[(2-fluoro-5-nitrophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one
SMILESO=c1oc2ncccc2c2c3cc(Cl)ccc3n(Cc3cc([N+](=O)[O-])ccc3F)c12
InChIInChI=1S/C21H11ClFN3O4/c22-12-3-6-17-15(9-12)18-14-2-1-7-24-20(14)30-21(27)19(18)25(17)10-11-8-13(26(28)29)4-5-16(11)23/h1-9H,10H2
InChIKeyJKPMYEABIMTIBR-UHFFFAOYSA-N
MW423.79 g/mol
LogP5.04
Rot. Bonds3

About 15-chloro-11-[(2-fluoro-5-nitrophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one

15-chloro-11-[(2-fluoro-5-nitrophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one (PubChem CID 25217858) has the molecular formula C21H11ClFN3O4 and a molecular weight of 423.79 g/mol. Its IUPAC name is 15-chloro-11-[(2-fluoro-5-nitrophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one.

Molecular Properties

Compound Name15-chloro-11-[(2-fluoro-5-nitrophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one
PubChem CID25217858
Molecular FormulaC21H11ClFN3O4
Molecular Weight423.79 g/mol
Exact Mass423.04
IUPAC Name15-chloro-11-[(2-fluoro-5-nitrophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one
SMILESO=c1oc2ncccc2c2c3cc(Cl)ccc3n(Cc3cc([N+](=O)[O-])ccc3F)c12
InChIInChI=1S/C21H11ClFN3O4/c22-12-3-6-17-15(9-12)18-14-2-1-7-24-20(14)30-21(27)19(18)25(17)10-11-8-13(26(28)29)4-5-16(11)23/h1-9H,10H2
InChIKeyJKPMYEABIMTIBR-UHFFFAOYSA-N
XLogP5.04
TPSA91.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.79
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 15-chloro-11-[(2-fluoro-5-nitrophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one with MolForge

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Related Compounds

15-tert-butyl-11-[(2-fluoro-5-nitrophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one
CID 58240722
15-bromo-11-[(2,5-difluorophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one
CID 25218117
8-fluoro-11-[(6-fluoro-3H-benzimidazol-5-yl)methyl]-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one
CID 58240744
6-chloro-3-[(6-fluoroquinolin-8-yl)methyl]-1,3-benzoxazol-2-one
CID 38830894
11-[(2-aminoquinolin-4-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one;4-(chloromethyl)quinolin-2-amine;8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one
CID 162175872
9-benzyl-3,6-dinitrocarbazole
CID 5059102
CID 90126367
CID 90126367
5-[(5-nitrobenzimidazol-1-yl)methyl]quinolin-8-ol
CID 155541564
2-[1-[(4-chlorophenyl)methyl]-6-nitro-2-oxoquinolin-4-yl]acetic acid
CID 12802770
10-benzyl-2-nitroacridin-9-one
CID 12751568
3-[(2-amino-5-nitrophenyl)methyl]-1,3-benzoxazol-2-one
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Frequently Asked Questions

What is the IUPAC name of 15-chloro-11-[(2-fluoro-5-nitrophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one?
The IUPAC name of 15-chloro-11-[(2-fluoro-5-nitrophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one (CID 25217858) is 15-chloro-11-[(2-fluoro-5-nitrophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one.
What is the SMILES notation for 15-chloro-11-[(2-fluoro-5-nitrophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one?
The canonical SMILES for 15-chloro-11-[(2-fluoro-5-nitrophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one is O=c1oc2ncccc2c2c3cc(Cl)ccc3n(Cc3cc([N+](=O)[O-])ccc3F)c12.
What is the InChIKey of 15-chloro-11-[(2-fluoro-5-nitrophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one?
The InChIKey is JKPMYEABIMTIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClFN3O4/c22-12-3-6-17-15(9-12)18-14-2-1-7-24-20(14)30-21(27)19(18)25(17)10-11-8-13(26(28)29)4-5-16(11)23/h1-9H,10H2.
What are the key properties of 15-chloro-11-[(2-fluoro-5-nitrophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one?
15-chloro-11-[(2-fluoro-5-nitrophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one has a molecular weight of 423.79 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-chloro-11-[(2-fluoro-5-nitrophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one is sourced from PubChem (CID 25217858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).