(3S)-3-[8-[4-[4-[1-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]piperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione

C36H40FN9O4 — CID 170624456

IUPAC(3S)-3-[8-[4-[4-[1-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]piperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione
SMILESNc1nnc(-c2cccc(F)c2O)cc1-n1cc(N2CCN(C3CCC(c4cccc5c4OCCN5[C@H]4CCC(=O)NC4=O)CC3)CC2)cn1
InChIInChI=1S/C36H40FN9O4/c37-27-5-1-4-26(33(27)48)28-19-31(35(38)42-41-28)46-21-24(20-39-46)44-15-13-43(14-16-44)23-9-7-22(8-10-23)25-3-2-6-29-34(25)50-18-17-45(29)30-11-12-32(47)40-36(30)49/h1-6,19-23,30,48H,7-18H2,(H2,38,42)(H,40,47,49)/t22?,23?,30-/m0/s1
InChIKeyRUTWGIPTBFIPIH-XTTWBRMDSA-N
MW681.77 g/mol
LogP3.61
Rot. Bonds6

About (3S)-3-[8-[4-[4-[1-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]piperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione

(3S)-3-[8-[4-[4-[1-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]piperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione (PubChem CID 170624456) has the molecular formula C36H40FN9O4 and a molecular weight of 681.77 g/mol. Its IUPAC name is (3S)-3-[8-[4-[4-[1-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]piperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[8-[4-[4-[1-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]piperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione
PubChem CID170624456
Molecular FormulaC36H40FN9O4
Molecular Weight681.77 g/mol
Exact Mass681.32
IUPAC Name(3S)-3-[8-[4-[4-[1-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]piperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione
SMILESNc1nnc(-c2cccc(F)c2O)cc1-n1cc(N2CCN(C3CCC(c4cccc5c4OCCN5[C@H]4CCC(=O)NC4=O)CC3)CC2)cn1
InChIInChI=1S/C36H40FN9O4/c37-27-5-1-4-26(33(27)48)28-19-31(35(38)42-41-28)46-21-24(20-39-46)44-15-13-43(14-16-44)23-9-7-22(8-10-23)25-3-2-6-29-34(25)50-18-17-45(29)30-11-12-32(47)40-36(30)49/h1-6,19-23,30,48H,7-18H2,(H2,38,42)(H,40,47,49)/t22?,23?,30-/m0/s1
InChIKeyRUTWGIPTBFIPIH-XTTWBRMDSA-N
XLogP3.61
TPSA154.97 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.77
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (3S)-3-[8-[4-[4-[1-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]piperazin-1-yl]cyclohexyl]-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-[4-[4-[1-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]piperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[8-[4-[4-[1-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]piperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione (CID 170624456) is (3S)-3-[8-[4-[4-[1-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]piperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[8-[4-[4-[1-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]piperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[8-[4-[4-[1-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]piperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione is Nc1nnc(-c2cccc(F)c2O)cc1-n1cc(N2CCN(C3CCC(c4cccc5c4OCCN5[C@H]4CCC(=O)NC4=O)CC3)CC2)cn1.
What is the InChIKey of (3S)-3-[8-[4-[4-[1-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]piperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione?
The InChIKey is RUTWGIPTBFIPIH-XTTWBRMDSA-N. The full InChI is InChI=1S/C36H40FN9O4/c37-27-5-1-4-26(33(27)48)28-19-31(35(38)42-41-28)46-21-24(20-39-46)44-15-13-43(14-16-44)23-9-7-22(8-10-23)25-3-2-6-29-34(25)50-18-17-45(29)30-11-12-32(47)40-36(30)49/h1-6,19-23,30,48H,7-18H2,(H2,38,42)(H,40,47,49)/t22?,23?,30-/m0/s1.
What are the key properties of (3S)-3-[8-[4-[4-[1-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]piperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione?
(3S)-3-[8-[4-[4-[1-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]piperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione has a molecular weight of 681.77 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[8-[4-[4-[1-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]piperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione is sourced from PubChem (CID 170624456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).