[6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone

C27H30FN5O3 — CID 170012582

About [6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone

[6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 170012582) has the molecular formula C27H30FN5O3 and a molecular weight of 491.57 g/mol. Its IUPAC name is [6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

• Compound Name: [6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
• PubChem CID: 170012582
• Molecular Formula: C27H30FN5O3
• Molecular Weight: 491.57 g/mol
• Exact Mass: 491.23
• IUPAC Name: [6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
• SMILES: O=C(N1CCc2cc(-c3cnc4[nH]cc(F)c4c3)cc([C@@H]3COCCN3)c2C1)N1CC2CCC(C1)O2
• InChI: InChI=1S/C27H30FN5O3/c28-24-11-31-26-22(24)9-18(10-30-26)17-7-16-3-5-32(27(34)33-12-19-1-2-20(13-33)36-19)14-23(16)21(8-17)25-15-35-6-4-29-25/h7-11,19-20,25,29H,1-6,12-15H2,(H,30,31)/t19?,20?,25-/m0/s1
• InChIKey: ISQSSUUZFCKNOD-FGJIOPLASA-N
• XLogP: 3.37
• TPSA: 82.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.57
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?

The IUPAC name of [6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone (CID 170012582) is [6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone.

What is the SMILES notation for [6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?

The canonical SMILES for [6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone is O=C(N1CCc2cc(-c3cnc4[nH]cc(F)c4c3)cc([C@@H]3COCCN3)c2C1)N1CC2CCC(C1)O2.

What is the InChIKey of [6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?

The InChIKey is ISQSSUUZFCKNOD-FGJIOPLASA-N. The full InChI is InChI=1S/C27H30FN5O3/c28-24-11-31-26-22(24)9-18(10-30-26)17-7-16-3-5-32(27(34)33-12-19-1-2-20(13-33)36-19)14-23(16)21(8-17)25-15-35-6-4-29-25/h7-11,19-20,25,29H,1-6,12-15H2,(H,30,31)/t19?,20?,25-/m0/s1.

What are the key properties of [6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?

[6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone has a molecular weight of 491.57 g/mol, XLogP of 3.37, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 170012582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).