(3R)-5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one

C34H28Cl2F2N8O6 — CID 158939526

IUPAC(3R)-5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one
SMILESCC1Oc2cnc3[nH]cc(c3n2)C(=O)NCCOc2ccc(F)c(Cl)c21.C[C@H]1Oc2cnc3[nH]cc(c3n2)C(=O)NCCOc2ccc(F)c(Cl)c21
InChIInChI=1S/2C17H14ClFN4O3/c2*1-8-13-11(3-2-10(19)14(13)18)25-5-4-20-17(24)9-6-21-16-15(9)23-12(26-8)7-22-16/h2*2-3,6-8H,4-5H2,1H3,(H,20,24)(H,21,22)/t8-;/m1./s1
InChIKeyJKBNKQZCCQENEX-DDWIOCJRSA-N
MW753.55 g/mol
LogP6.03
Rot. Bonds

About (3R)-5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one

(3R)-5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one (PubChem CID 158939526) has the molecular formula C34H28Cl2F2N8O6 and a molecular weight of 753.55 g/mol. Its IUPAC name is (3R)-5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one.

Molecular Properties

Compound Name(3R)-5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one
PubChem CID158939526
Molecular FormulaC34H28Cl2F2N8O6
Molecular Weight753.55 g/mol
Exact Mass752.15
IUPAC Name(3R)-5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one
SMILESCC1Oc2cnc3[nH]cc(c3n2)C(=O)NCCOc2ccc(F)c(Cl)c21.C[C@H]1Oc2cnc3[nH]cc(c3n2)C(=O)NCCOc2ccc(F)c(Cl)c21
InChIInChI=1S/2C17H14ClFN4O3/c2*1-8-13-11(3-2-10(19)14(13)18)25-5-4-20-17(24)9-6-21-16-15(9)23-12(26-8)7-22-16/h2*2-3,6-8H,4-5H2,1H3,(H,20,24)(H,21,22)/t8-;/m1./s1
InChIKeyJKBNKQZCCQENEX-DDWIOCJRSA-N
XLogP6.03
TPSA178.26 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.55
LogP ≤ 56.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (3R)-5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one with MolForge

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Related Compounds

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N-propyl-2-[2-(trifluoromethyl)phenoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
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6-Fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one
CID 118256536
(3R)-5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one
CID 118256582
(3R)-6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one
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5-Chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one
CID 118265508
5-Chloro-6-fluoro-2-methyl-10-oxa-2,13,17,19,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one
CID 124166729

Frequently Asked Questions

What is the IUPAC name of (3R)-5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one?
The IUPAC name of (3R)-5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one (CID 158939526) is (3R)-5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one.
What is the SMILES notation for (3R)-5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one?
The canonical SMILES for (3R)-5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one is CC1Oc2cnc3[nH]cc(c3n2)C(=O)NCCOc2ccc(F)c(Cl)c21.C[C@H]1Oc2cnc3[nH]cc(c3n2)C(=O)NCCOc2ccc(F)c(Cl)c21.
What is the InChIKey of (3R)-5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one?
The InChIKey is JKBNKQZCCQENEX-DDWIOCJRSA-N. The full InChI is InChI=1S/2C17H14ClFN4O3/c2*1-8-13-11(3-2-10(19)14(13)18)25-5-4-20-17(24)9-6-21-16-15(9)23-12(26-8)7-22-16/h2*2-3,6-8H,4-5H2,1H3,(H,20,24)(H,21,22)/t8-;/m1./s1.
What are the key properties of (3R)-5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one?
(3R)-5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one has a molecular weight of 753.55 g/mol, XLogP of 6.03, 0 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one is sourced from PubChem (CID 158939526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).