3-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-1,3-oxazolidin-2-one

C31H31N5O3 — CID 166137834

IUPAC3-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1c1ccc(-c2[nH]nc3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIInChI=1S/C31H31N5O3/c37-31-35(11-12-39-31)24-7-4-20(5-8-24)29-28-14-23(16-32-30(28)34-33-29)22-2-1-19-3-9-25(10-6-21(19)13-22)36-26-15-27(36)18-38-17-26/h1-2,4-5,7-8,13-14,16,25-27H,3,6,9-12,15,17-18H2,(H,32,33,34)/t25-,26?,27?/m0/s1
InChIKeyLQEZRSMYNRIYIH-JRFCFUNGSA-N
MW521.62 g/mol
LogP4.97
Rot. Bonds4

About 3-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-1,3-oxazolidin-2-one

3-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-1,3-oxazolidin-2-one (PubChem CID 166137834) has the molecular formula C31H31N5O3 and a molecular weight of 521.62 g/mol. Its IUPAC name is 3-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-1,3-oxazolidin-2-one
PubChem CID166137834
Molecular FormulaC31H31N5O3
Molecular Weight521.62 g/mol
Exact Mass521.24
IUPAC Name3-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1c1ccc(-c2[nH]nc3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIInChI=1S/C31H31N5O3/c37-31-35(11-12-39-31)24-7-4-20(5-8-24)29-28-14-23(16-32-30(28)34-33-29)22-2-1-19-3-9-25(10-6-21(19)13-22)36-26-15-27(36)18-38-17-26/h1-2,4-5,7-8,13-14,16,25-27H,3,6,9-12,15,17-18H2,(H,32,33,34)/t25-,26?,27?/m0/s1
InChIKeyLQEZRSMYNRIYIH-JRFCFUNGSA-N
XLogP4.97
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-1,3-oxazolidin-2-one (CID 166137834) is 3-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-1,3-oxazolidin-2-one is O=C1OCCN1c1ccc(-c2[nH]nc3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1.
What is the InChIKey of 3-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-1,3-oxazolidin-2-one?
The InChIKey is LQEZRSMYNRIYIH-JRFCFUNGSA-N. The full InChI is InChI=1S/C31H31N5O3/c37-31-35(11-12-39-31)24-7-4-20(5-8-24)29-28-14-23(16-32-30(28)34-33-29)22-2-1-19-3-9-25(10-6-21(19)13-22)36-26-15-27(36)18-38-17-26/h1-2,4-5,7-8,13-14,16,25-27H,3,6,9-12,15,17-18H2,(H,32,33,34)/t25-,26?,27?/m0/s1.
What are the key properties of 3-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-1,3-oxazolidin-2-one?
3-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-1,3-oxazolidin-2-one has a molecular weight of 521.62 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 166137834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).