(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

C19H15FN4O3 — CID 154584693

IUPAC(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCc1noc(C)c1-c1cc(F)c2[nH]c(=O)n3c2c1OC[C@@H]3c1ccccn1
InChIInChI=1S/C19H15FN4O3/c1-9-15(10(2)27-23-9)11-7-12(20)16-17-18(11)26-8-14(24(17)19(25)22-16)13-5-3-4-6-21-13/h3-7,14H,8H2,1-2H3,(H,22,25)/t14-/m1/s1
InChIKeyMTPNAAAJRMAHMJ-CQSZACIVSA-N
MW366.35 g/mol
LogP3.12
Rot. Bonds2

About (11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (PubChem CID 154584693) has the molecular formula C19H15FN4O3 and a molecular weight of 366.35 g/mol. Its IUPAC name is (11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.

Molecular Properties

Compound Name(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
PubChem CID154584693
Molecular FormulaC19H15FN4O3
Molecular Weight366.35 g/mol
Exact Mass366.11
IUPAC Name(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCc1noc(C)c1-c1cc(F)c2[nH]c(=O)n3c2c1OC[C@@H]3c1ccccn1
InChIInChI=1S/C19H15FN4O3/c1-9-15(10(2)27-23-9)11-7-12(20)16-17-18(11)26-8-14(24(17)19(25)22-16)13-5-3-4-6-21-13/h3-7,14H,8H2,1-2H3,(H,22,25)/t14-/m1/s1
InChIKeyMTPNAAAJRMAHMJ-CQSZACIVSA-N
XLogP3.12
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The IUPAC name of (11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (CID 154584693) is (11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.
What is the SMILES notation for (11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The canonical SMILES for (11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is Cc1noc(C)c1-c1cc(F)c2[nH]c(=O)n3c2c1OC[C@@H]3c1ccccn1.
What is the InChIKey of (11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The InChIKey is MTPNAAAJRMAHMJ-CQSZACIVSA-N. The full InChI is InChI=1S/C19H15FN4O3/c1-9-15(10(2)27-23-9)11-7-12(20)16-17-18(11)26-8-14(24(17)19(25)22-16)13-5-3-4-6-21-13/h3-7,14H,8H2,1-2H3,(H,22,25)/t14-/m1/s1.
What are the key properties of (11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one has a molecular weight of 366.35 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is sourced from PubChem (CID 154584693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).