2-[6-amino-5-[(1S,5R)-9-(3-fluoro-5-piperidin-4-yloxyphenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]pyridazin-3-yl]phenol

C27H31FN6O3 — CID 170625013

IUPAC2-[6-amino-5-[(1S,5R)-9-(3-fluoro-5-piperidin-4-yloxyphenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]pyridazin-3-yl]phenol
SMILESNc1nnc(-c2ccccc2O)cc1N1C[C@H]2COC[C@@H](C1)N2c1cc(F)cc(OC2CCNCC2)c1
InChIInChI=1S/C27H31FN6O3/c28-17-9-18(11-22(10-17)37-21-5-7-30-8-6-21)34-19-13-33(14-20(34)16-36-15-19)25-12-24(31-32-27(25)29)23-3-1-2-4-26(23)35/h1-4,9-12,19-21,30,35H,5-8,13-16H2,(H2,29,32)/t19-,20+
InChIKeyFHVJVYYGZDAQGU-BGYRXZFFSA-N
MW506.58 g/mol
LogP2.80
Rot. Bonds5

About 2-[6-amino-5-[(1S,5R)-9-(3-fluoro-5-piperidin-4-yloxyphenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[(1S,5R)-9-(3-fluoro-5-piperidin-4-yloxyphenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]pyridazin-3-yl]phenol (PubChem CID 170625013) has the molecular formula C27H31FN6O3 and a molecular weight of 506.58 g/mol. Its IUPAC name is 2-[6-amino-5-[(1S,5R)-9-(3-fluoro-5-piperidin-4-yloxyphenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[6-amino-5-[(1S,5R)-9-(3-fluoro-5-piperidin-4-yloxyphenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]pyridazin-3-yl]phenol
PubChem CID170625013
Molecular FormulaC27H31FN6O3
Molecular Weight506.58 g/mol
Exact Mass506.24
IUPAC Name2-[6-amino-5-[(1S,5R)-9-(3-fluoro-5-piperidin-4-yloxyphenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]pyridazin-3-yl]phenol
SMILESNc1nnc(-c2ccccc2O)cc1N1C[C@H]2COC[C@@H](C1)N2c1cc(F)cc(OC2CCNCC2)c1
InChIInChI=1S/C27H31FN6O3/c28-17-9-18(11-22(10-17)37-21-5-7-30-8-6-21)34-19-13-33(14-20(34)16-36-15-19)25-12-24(31-32-27(25)29)23-3-1-2-4-26(23)35/h1-4,9-12,19-21,30,35H,5-8,13-16H2,(H2,29,32)/t19-,20+
InChIKeyFHVJVYYGZDAQGU-BGYRXZFFSA-N
XLogP2.80
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[6-amino-5-[(1S,5R)-9-(3-fluoro-5-piperidin-4-yloxyphenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]pyridazin-3-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[(1S,5R)-9-(3-fluoro-5-piperidin-4-yloxyphenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]pyridazin-3-yl]phenol?
The IUPAC name of 2-[6-amino-5-[(1S,5R)-9-(3-fluoro-5-piperidin-4-yloxyphenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]pyridazin-3-yl]phenol (CID 170625013) is 2-[6-amino-5-[(1S,5R)-9-(3-fluoro-5-piperidin-4-yloxyphenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]pyridazin-3-yl]phenol.
What is the SMILES notation for 2-[6-amino-5-[(1S,5R)-9-(3-fluoro-5-piperidin-4-yloxyphenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]pyridazin-3-yl]phenol?
The canonical SMILES for 2-[6-amino-5-[(1S,5R)-9-(3-fluoro-5-piperidin-4-yloxyphenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]pyridazin-3-yl]phenol is Nc1nnc(-c2ccccc2O)cc1N1C[C@H]2COC[C@@H](C1)N2c1cc(F)cc(OC2CCNCC2)c1.
What is the InChIKey of 2-[6-amino-5-[(1S,5R)-9-(3-fluoro-5-piperidin-4-yloxyphenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]pyridazin-3-yl]phenol?
The InChIKey is FHVJVYYGZDAQGU-BGYRXZFFSA-N. The full InChI is InChI=1S/C27H31FN6O3/c28-17-9-18(11-22(10-17)37-21-5-7-30-8-6-21)34-19-13-33(14-20(34)16-36-15-19)25-12-24(31-32-27(25)29)23-3-1-2-4-26(23)35/h1-4,9-12,19-21,30,35H,5-8,13-16H2,(H2,29,32)/t19-,20+.
What are the key properties of 2-[6-amino-5-[(1S,5R)-9-(3-fluoro-5-piperidin-4-yloxyphenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]pyridazin-3-yl]phenol?
2-[6-amino-5-[(1S,5R)-9-(3-fluoro-5-piperidin-4-yloxyphenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]pyridazin-3-yl]phenol has a molecular weight of 506.58 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-[(1S,5R)-9-(3-fluoro-5-piperidin-4-yloxyphenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 170625013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).