(3R,11S)-5,6-difluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one

C19H17F2N5O2 — CID 155324068

IUPAC(3R,11S)-5,6-difluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
SMILESC[C@H]1Nc2ccn3ncc(c3n2)C(=O)NC[C@]2(C)Cc3cc(F)c(F)c1c3O2
InChIInChI=1S/C19H17F2N5O2/c1-9-14-15(21)12(20)5-10-6-19(2,28-16(10)14)8-22-18(27)11-7-23-26-4-3-13(24-9)25-17(11)26/h3-5,7,9H,6,8H2,1-2H3,(H,22,27)(H,24,25)/t9-,19+/m1/s1
InChIKeyJAKWBQOCOJPWEX-HOGDKLEQSA-N
MW385.37 g/mol
LogP2.62
Rot. Bonds

About (3R,11S)-5,6-difluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one

(3R,11S)-5,6-difluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one (PubChem CID 155324068) has the molecular formula C19H17F2N5O2 and a molecular weight of 385.37 g/mol. Its IUPAC name is (3R,11S)-5,6-difluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one.

Molecular Properties

Compound Name(3R,11S)-5,6-difluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
PubChem CID155324068
Molecular FormulaC19H17F2N5O2
Molecular Weight385.37 g/mol
Exact Mass385.14
IUPAC Name(3R,11S)-5,6-difluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
SMILESC[C@H]1Nc2ccn3ncc(c3n2)C(=O)NC[C@]2(C)Cc3cc(F)c(F)c1c3O2
InChIInChI=1S/C19H17F2N5O2/c1-9-14-15(21)12(20)5-10-6-19(2,28-16(10)14)8-22-18(27)11-7-23-26-4-3-13(24-9)25-17(11)26/h3-5,7,9H,6,8H2,1-2H3,(H,22,27)(H,24,25)/t9-,19+/m1/s1
InChIKeyJAKWBQOCOJPWEX-HOGDKLEQSA-N
XLogP2.62
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,11S)-5,6-difluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,11S)-5,6-difluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
The IUPAC name of (3R,11S)-5,6-difluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one (CID 155324068) is (3R,11S)-5,6-difluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one.
What is the SMILES notation for (3R,11S)-5,6-difluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
The canonical SMILES for (3R,11S)-5,6-difluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one is C[C@H]1Nc2ccn3ncc(c3n2)C(=O)NC[C@]2(C)Cc3cc(F)c(F)c1c3O2.
What is the InChIKey of (3R,11S)-5,6-difluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
The InChIKey is JAKWBQOCOJPWEX-HOGDKLEQSA-N. The full InChI is InChI=1S/C19H17F2N5O2/c1-9-14-15(21)12(20)5-10-6-19(2,28-16(10)14)8-22-18(27)11-7-23-26-4-3-13(24-9)25-17(11)26/h3-5,7,9H,6,8H2,1-2H3,(H,22,27)(H,24,25)/t9-,19+/m1/s1.
What are the key properties of (3R,11S)-5,6-difluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
(3R,11S)-5,6-difluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one has a molecular weight of 385.37 g/mol, XLogP of 2.62, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,11S)-5,6-difluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one is sourced from PubChem (CID 155324068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).