(6S)-9-(cyclopropylmethyl)-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one

C16H19FN2O2 — CID 75529074

About (6S)-9-(cyclopropylmethyl)-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one

(6S)-9-(cyclopropylmethyl)-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (PubChem CID 75529074) has the molecular formula C16H19FN2O2 and a molecular weight of 290.34 g/mol. Its IUPAC name is (6S)-9-(cyclopropylmethyl)-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one.

Molecular Properties

• Compound Name: (6S)-9-(cyclopropylmethyl)-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
• PubChem CID: 75529074
• Molecular Formula: C16H19FN2O2
• Molecular Weight: 290.34 g/mol
• Exact Mass: 290.14
• IUPAC Name: (6S)-9-(cyclopropylmethyl)-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
• SMILES: O=C1OC[C@@H]2CCN(CC3CC3)Cc3ccc(F)cc3N12
• InChI: InChI=1S/C16H19FN2O2/c17-13-4-3-12-9-18(8-11-1-2-11)6-5-14-10-21-16(20)19(14)15(12)7-13/h3-4,7,11,14H,1-2,5-6,8-10H2/t14-/m0/s1
• InChIKey: KOCHIDJGKSMNDH-AWEZNQCLSA-N
• XLogP: 2.77
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	290.34
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (6S)-9-(cyclopropylmethyl)-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?

The IUPAC name of (6S)-9-(cyclopropylmethyl)-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (CID 75529074) is (6S)-9-(cyclopropylmethyl)-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one.

What is the SMILES notation for (6S)-9-(cyclopropylmethyl)-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?

The canonical SMILES for (6S)-9-(cyclopropylmethyl)-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is O=C1OC[C@@H]2CCN(CC3CC3)Cc3ccc(F)cc3N12.

What is the InChIKey of (6S)-9-(cyclopropylmethyl)-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?

The InChIKey is KOCHIDJGKSMNDH-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19FN2O2/c17-13-4-3-12-9-18(8-11-1-2-11)6-5-14-10-21-16(20)19(14)15(12)7-13/h3-4,7,11,14H,1-2,5-6,8-10H2/t14-/m0/s1.

What are the key properties of (6S)-9-(cyclopropylmethyl)-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?

(6S)-9-(cyclopropylmethyl)-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one has a molecular weight of 290.34 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-9-(cyclopropylmethyl)-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is sourced from PubChem (CID 75529074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).