2-[[7-[4-[(7S)-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-methylpyridazin-3-one

C29H28F3N5O2S — CID 171575080

IUPAC2-[[7-[4-[(7S)-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-methylpyridazin-3-one
SMILESCc1ccnn(Cc2cc3nccc(-c4cc(C(F)(F)F)cc5c4N([C@@H]4CNC6(CCC6)C4)CCO5)c3s2)c1=O
InChIInChI=1S/C29H28F3N5O2S/c1-17-3-8-35-37(27(17)38)16-20-13-23-26(40-20)21(4-7-33-23)22-11-18(29(30,31)32)12-24-25(22)36(9-10-39-24)19-14-28(34-15-19)5-2-6-28/h3-4,7-8,11-13,19,34H,2,5-6,9-10,14-16H2,1H3/t19-/m0/s1
InChIKeyAEMUQWRCZOQTJD-IBGZPJMESA-N
MW567.64 g/mol
LogP5.38
Rot. Bonds4

About 2-[[7-[4-[(7S)-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-methylpyridazin-3-one

2-[[7-[4-[(7S)-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-methylpyridazin-3-one (PubChem CID 171575080) has the molecular formula C29H28F3N5O2S and a molecular weight of 567.64 g/mol. Its IUPAC name is 2-[[7-[4-[(7S)-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[[7-[4-[(7S)-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-methylpyridazin-3-one
PubChem CID171575080
Molecular FormulaC29H28F3N5O2S
Molecular Weight567.64 g/mol
Exact Mass567.19
IUPAC Name2-[[7-[4-[(7S)-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-methylpyridazin-3-one
SMILESCc1ccnn(Cc2cc3nccc(-c4cc(C(F)(F)F)cc5c4N([C@@H]4CNC6(CCC6)C4)CCO5)c3s2)c1=O
InChIInChI=1S/C29H28F3N5O2S/c1-17-3-8-35-37(27(17)38)16-20-13-23-26(40-20)21(4-7-33-23)22-11-18(29(30,31)32)12-24-25(22)36(9-10-39-24)19-14-28(34-15-19)5-2-6-28/h3-4,7-8,11-13,19,34H,2,5-6,9-10,14-16H2,1H3/t19-/m0/s1
InChIKeyAEMUQWRCZOQTJD-IBGZPJMESA-N
XLogP5.38
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.64
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[7-[4-[(7S)-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-methylpyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-[4-[(7S)-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-methylpyridazin-3-one?
The IUPAC name of 2-[[7-[4-[(7S)-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-methylpyridazin-3-one (CID 171575080) is 2-[[7-[4-[(7S)-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-methylpyridazin-3-one.
What is the SMILES notation for 2-[[7-[4-[(7S)-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-methylpyridazin-3-one?
The canonical SMILES for 2-[[7-[4-[(7S)-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-methylpyridazin-3-one is Cc1ccnn(Cc2cc3nccc(-c4cc(C(F)(F)F)cc5c4N([C@@H]4CNC6(CCC6)C4)CCO5)c3s2)c1=O.
What is the InChIKey of 2-[[7-[4-[(7S)-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-methylpyridazin-3-one?
The InChIKey is AEMUQWRCZOQTJD-IBGZPJMESA-N. The full InChI is InChI=1S/C29H28F3N5O2S/c1-17-3-8-35-37(27(17)38)16-20-13-23-26(40-20)21(4-7-33-23)22-11-18(29(30,31)32)12-24-25(22)36(9-10-39-24)19-14-28(34-15-19)5-2-6-28/h3-4,7-8,11-13,19,34H,2,5-6,9-10,14-16H2,1H3/t19-/m0/s1.
What are the key properties of 2-[[7-[4-[(7S)-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-methylpyridazin-3-one?
2-[[7-[4-[(7S)-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-methylpyridazin-3-one has a molecular weight of 567.64 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[4-[(7S)-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-methylpyridazin-3-one is sourced from PubChem (CID 171575080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).