(3S)-3-[8-[1-[2-[4-[3-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-fluorophenoxy]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione

C47H54FN9O6 — CID 170624544

IUPAC(3S)-3-[8-[1-[2-[4-[3-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-fluorophenoxy]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione
SMILESNc1nnc(-c2ccccc2O)cc1N1C[C@H]2CC[C@@H](C1)N2c1cc(OC2CCN(C(=O)CN3CCC(c4cccc5c4OCCN5[C@H]4CCC(=O)NC4=O)CC3)CC2)ccc1F
InChIInChI=1S/C47H54FN9O6/c48-36-11-10-33(24-40(36)57-30-8-9-31(57)27-55(26-30)41-25-37(51-52-46(41)49)35-4-1-2-7-42(35)58)63-32-16-20-54(21-17-32)44(60)28-53-18-14-29(15-19-53)34-5-3-6-38-45(34)62-23-22-56(38)39-12-13-43(59)50-47(39)61/h1-7,10-11,24-25,29-32,39,58H,8-9,12-23,26-28H2,(H2,49,52)(H,50,59,61)/t30-,31+,39-/m0/s1
InChIKeyDVUCJNQRLJOSNI-OGKPPLAJSA-N
MW860.00 g/mol
LogP4.68
Rot. Bonds9

About (3S)-3-[8-[1-[2-[4-[3-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-fluorophenoxy]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione

(3S)-3-[8-[1-[2-[4-[3-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-fluorophenoxy]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione (PubChem CID 170624544) has the molecular formula C47H54FN9O6 and a molecular weight of 860.00 g/mol. Its IUPAC name is (3S)-3-[8-[1-[2-[4-[3-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-fluorophenoxy]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[8-[1-[2-[4-[3-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-fluorophenoxy]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione
PubChem CID170624544
Molecular FormulaC47H54FN9O6
Molecular Weight860.00 g/mol
Exact Mass859.42
IUPAC Name(3S)-3-[8-[1-[2-[4-[3-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-fluorophenoxy]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione
SMILESNc1nnc(-c2ccccc2O)cc1N1C[C@H]2CC[C@@H](C1)N2c1cc(OC2CCN(C(=O)CN3CCC(c4cccc5c4OCCN5[C@H]4CCC(=O)NC4=O)CC3)CC2)ccc1F
InChIInChI=1S/C47H54FN9O6/c48-36-11-10-33(24-40(36)57-30-8-9-31(57)27-55(26-30)41-25-37(51-52-46(41)49)35-4-1-2-7-42(35)58)63-32-16-20-54(21-17-32)44(60)28-53-18-14-29(15-19-53)34-5-3-6-38-45(34)62-23-22-56(38)39-12-13-43(59)50-47(39)61/h1-7,10-11,24-25,29-32,39,58H,8-9,12-23,26-28H2,(H2,49,52)(H,50,59,61)/t30-,31+,39-/m0/s1
InChIKeyDVUCJNQRLJOSNI-OGKPPLAJSA-N
XLogP4.68
TPSA169.93 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.00
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3S)-3-[8-[1-[2-[4-[3-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-fluorophenoxy]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[8-[1-[2-[4-[3-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-fluorophenoxy]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[8-[1-[2-[4-[3-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-fluorophenoxy]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione (CID 170624544) is (3S)-3-[8-[1-[2-[4-[3-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-fluorophenoxy]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[8-[1-[2-[4-[3-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-fluorophenoxy]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[8-[1-[2-[4-[3-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-fluorophenoxy]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione is Nc1nnc(-c2ccccc2O)cc1N1C[C@H]2CC[C@@H](C1)N2c1cc(OC2CCN(C(=O)CN3CCC(c4cccc5c4OCCN5[C@H]4CCC(=O)NC4=O)CC3)CC2)ccc1F.
What is the InChIKey of (3S)-3-[8-[1-[2-[4-[3-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-fluorophenoxy]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione?
The InChIKey is DVUCJNQRLJOSNI-OGKPPLAJSA-N. The full InChI is InChI=1S/C47H54FN9O6/c48-36-11-10-33(24-40(36)57-30-8-9-31(57)27-55(26-30)41-25-37(51-52-46(41)49)35-4-1-2-7-42(35)58)63-32-16-20-54(21-17-32)44(60)28-53-18-14-29(15-19-53)34-5-3-6-38-45(34)62-23-22-56(38)39-12-13-43(59)50-47(39)61/h1-7,10-11,24-25,29-32,39,58H,8-9,12-23,26-28H2,(H2,49,52)(H,50,59,61)/t30-,31+,39-/m0/s1.
What are the key properties of (3S)-3-[8-[1-[2-[4-[3-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-fluorophenoxy]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione?
(3S)-3-[8-[1-[2-[4-[3-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-fluorophenoxy]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione has a molecular weight of 860.00 g/mol, XLogP of 4.68, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[8-[1-[2-[4-[3-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-fluorophenoxy]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione is sourced from PubChem (CID 170624544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).