N-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-N-methyl-9-(1H-pyrazol-4-yl)-5,6-dihydro-[1]benzoxepino[4,5-b]pyridin-3-amine

C24H27N5O — CID 156844788

IUPACN-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-N-methyl-9-(1H-pyrazol-4-yl)-5,6-dihydro-[1]benzoxepino[4,5-b]pyridin-3-amine
SMILESCN(c1ccc2c(n1)CCOc1cc(-c3cn[nH]c3)ccc1-2)C1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C24H27N5O/c1-29(19-11-17-3-4-18(12-19)27-17)24-7-6-20-21-5-2-15(16-13-25-26-14-16)10-23(21)30-9-8-22(20)28-24/h2,5-7,10,13-14,17-19,27H,3-4,8-9,11-12H2,1H3,(H,25,26)/t17-,18+,19?
InChIKeyANRLLYYPQDQGFV-DFNIBXOVSA-N
MW401.51 g/mol
LogP3.79
Rot. Bonds3

About N-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-N-methyl-9-(1H-pyrazol-4-yl)-5,6-dihydro-[1]benzoxepino[4,5-b]pyridin-3-amine

N-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-N-methyl-9-(1H-pyrazol-4-yl)-5,6-dihydro-[1]benzoxepino[4,5-b]pyridin-3-amine (PubChem CID 156844788) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is N-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-N-methyl-9-(1H-pyrazol-4-yl)-5,6-dihydro-[1]benzoxepino[4,5-b]pyridin-3-amine.

Molecular Properties

Compound NameN-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-N-methyl-9-(1H-pyrazol-4-yl)-5,6-dihydro-[1]benzoxepino[4,5-b]pyridin-3-amine
PubChem CID156844788
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC NameN-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-N-methyl-9-(1H-pyrazol-4-yl)-5,6-dihydro-[1]benzoxepino[4,5-b]pyridin-3-amine
SMILESCN(c1ccc2c(n1)CCOc1cc(-c3cn[nH]c3)ccc1-2)C1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C24H27N5O/c1-29(19-11-17-3-4-18(12-19)27-17)24-7-6-20-21-5-2-15(16-13-25-26-14-16)10-23(21)30-9-8-22(20)28-24/h2,5-7,10,13-14,17-19,27H,3-4,8-9,11-12H2,1H3,(H,25,26)/t17-,18+,19?
InChIKeyANRLLYYPQDQGFV-DFNIBXOVSA-N
XLogP3.79
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-N-methyl-9-(1H-pyrazol-4-yl)-5,6-dihydro-[1]benzoxepino[4,5-b]pyridin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-N-methyl-9-(1H-pyrazol-4-yl)-5,6-dihydro-[1]benzoxepino[4,5-b]pyridin-3-amine?
The IUPAC name of N-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-N-methyl-9-(1H-pyrazol-4-yl)-5,6-dihydro-[1]benzoxepino[4,5-b]pyridin-3-amine (CID 156844788) is N-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-N-methyl-9-(1H-pyrazol-4-yl)-5,6-dihydro-[1]benzoxepino[4,5-b]pyridin-3-amine.
What is the SMILES notation for N-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-N-methyl-9-(1H-pyrazol-4-yl)-5,6-dihydro-[1]benzoxepino[4,5-b]pyridin-3-amine?
The canonical SMILES for N-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-N-methyl-9-(1H-pyrazol-4-yl)-5,6-dihydro-[1]benzoxepino[4,5-b]pyridin-3-amine is CN(c1ccc2c(n1)CCOc1cc(-c3cn[nH]c3)ccc1-2)C1C[C@H]2CC[C@@H](C1)N2.
What is the InChIKey of N-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-N-methyl-9-(1H-pyrazol-4-yl)-5,6-dihydro-[1]benzoxepino[4,5-b]pyridin-3-amine?
The InChIKey is ANRLLYYPQDQGFV-DFNIBXOVSA-N. The full InChI is InChI=1S/C24H27N5O/c1-29(19-11-17-3-4-18(12-19)27-17)24-7-6-20-21-5-2-15(16-13-25-26-14-16)10-23(21)30-9-8-22(20)28-24/h2,5-7,10,13-14,17-19,27H,3-4,8-9,11-12H2,1H3,(H,25,26)/t17-,18+,19?.
What are the key properties of N-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-N-methyl-9-(1H-pyrazol-4-yl)-5,6-dihydro-[1]benzoxepino[4,5-b]pyridin-3-amine?
N-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-N-methyl-9-(1H-pyrazol-4-yl)-5,6-dihydro-[1]benzoxepino[4,5-b]pyridin-3-amine has a molecular weight of 401.51 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-N-methyl-9-(1H-pyrazol-4-yl)-5,6-dihydro-[1]benzoxepino[4,5-b]pyridin-3-amine is sourced from PubChem (CID 156844788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).