tert-butyl N-[7-[5-[(2S)-8-cyano-6-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]-1-(hydroxymethyl)-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]-N-methylcarbamate

C28H27FN8O6 — CID 170760298

IUPACtert-butyl N-[7-[5-[(2S)-8-cyano-6-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]-1-(hydroxymethyl)-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]-N-methylcarbamate
SMILESC[C@@H]1Oc2c(cc(F)c(-c3c(-c4cc5c(CO)n[nH]c(=O)c5c(N(C)C(=O)OC(C)(C)C)n4)cnn3C)c2C#N)NC1=O
InChIInChI=1S/C28H27FN8O6/c1-12-25(39)33-18-8-16(29)20(14(9-30)23(18)42-12)22-15(10-31-37(22)6)17-7-13-19(11-38)34-35-26(40)21(13)24(32-17)36(5)27(41)43-28(2,3)4/h7-8,10,12,38H,11H2,1-6H3,(H,33,39)(H,35,40)/t12-/m0/s1
InChIKeySNBPKBWPMKNSRM-LBPRGKRZSA-N
MW590.57 g/mol
LogP2.98
Rot. Bonds4

About tert-butyl N-[7-[5-[(2S)-8-cyano-6-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]-1-(hydroxymethyl)-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]-N-methylcarbamate

tert-butyl N-[7-[5-[(2S)-8-cyano-6-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]-1-(hydroxymethyl)-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]-N-methylcarbamate (PubChem CID 170760298) has the molecular formula C28H27FN8O6 and a molecular weight of 590.57 g/mol. Its IUPAC name is tert-butyl N-[7-[5-[(2S)-8-cyano-6-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]-1-(hydroxymethyl)-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[7-[5-[(2S)-8-cyano-6-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]-1-(hydroxymethyl)-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]-N-methylcarbamate
PubChem CID170760298
Molecular FormulaC28H27FN8O6
Molecular Weight590.57 g/mol
Exact Mass590.20
IUPAC Nametert-butyl N-[7-[5-[(2S)-8-cyano-6-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]-1-(hydroxymethyl)-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]-N-methylcarbamate
SMILESC[C@@H]1Oc2c(cc(F)c(-c3c(-c4cc5c(CO)n[nH]c(=O)c5c(N(C)C(=O)OC(C)(C)C)n4)cnn3C)c2C#N)NC1=O
InChIInChI=1S/C28H27FN8O6/c1-12-25(39)33-18-8-16(29)20(14(9-30)23(18)42-12)22-15(10-31-37(22)6)17-7-13-19(11-38)34-35-26(40)21(13)24(32-17)36(5)27(41)43-28(2,3)4/h7-8,10,12,38H,11H2,1-6H3,(H,33,39)(H,35,40)/t12-/m0/s1
InChIKeySNBPKBWPMKNSRM-LBPRGKRZSA-N
XLogP2.98
TPSA188.35 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.57
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[7-[5-[(2S)-8-cyano-6-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]-1-(hydroxymethyl)-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]-N-methylcarbamate with MolForge

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Related Compounds

7-[4-[1-(aminomethyl)-4-oxo-5-(trideuteriomethylamino)-3H-pyrido[3,4-d]pyridazin-7-yl]-1-methylpyrazol-5-yl]-6-fluorospiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane]-8-carbonitrile
CID 170760360
[1-(aminomethyl)-7-[5-(8-cyano-6-fluoro-4-methylsulfonylspiro[3H-1,4-benzoxazine-2,1'-cyclopropane]-7-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl] N-(trideuteriomethyl)carbamate
CID 175989756
3,3-dimethylbutan-2-yl N-[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-(difluoromethyl)pyrazol-4-yl]-1-(chloromethyl)-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]-N-(2,2-difluoroethyl)carbamate
CID 175989796
tert-butyl N-(5-bromo-4-cyano-1H-pyrazol-3-yl)-N-methylcarbamate
CID 168927877
2-[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-3-fluoro-6-[(1S,2R)-2-fluorocyclopropyl]oxybenzonitrile
CID 170001560
tert-butyl N-[(11R)-5-fluoro-4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl]-N-methylcarbamate
CID 155114825
tert-butyl N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-N-(4,4,4-trifluorobutyl)carbamate
CID 22385651
tert-butyl 3-[(2R)-8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyrrolidine-1-carboxylate
CID 140870951
2-[4-[4-ethyl-8-[(2R)-oxetan-2-yl]-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile
CID 174324101
tert-butyl N-[11-(3-cyano-5-fluorophenyl)-3-methyl-10-(oxiran-2-ylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-yl]-N-methylcarbamate
CID 87432600
tert-butyl N-methyl-N-[4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamate
CID 157040156
tert-butyl N-(2,6-difluoro-4-pyridinyl)-N-methylcarbamate
CID 177301285

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-[5-[(2S)-8-cyano-6-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]-1-(hydroxymethyl)-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[7-[5-[(2S)-8-cyano-6-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]-1-(hydroxymethyl)-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]-N-methylcarbamate (CID 170760298) is tert-butyl N-[7-[5-[(2S)-8-cyano-6-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]-1-(hydroxymethyl)-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[7-[5-[(2S)-8-cyano-6-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]-1-(hydroxymethyl)-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[7-[5-[(2S)-8-cyano-6-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]-1-(hydroxymethyl)-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]-N-methylcarbamate is C[C@@H]1Oc2c(cc(F)c(-c3c(-c4cc5c(CO)n[nH]c(=O)c5c(N(C)C(=O)OC(C)(C)C)n4)cnn3C)c2C#N)NC1=O.
What is the InChIKey of tert-butyl N-[7-[5-[(2S)-8-cyano-6-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]-1-(hydroxymethyl)-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]-N-methylcarbamate?
The InChIKey is SNBPKBWPMKNSRM-LBPRGKRZSA-N. The full InChI is InChI=1S/C28H27FN8O6/c1-12-25(39)33-18-8-16(29)20(14(9-30)23(18)42-12)22-15(10-31-37(22)6)17-7-13-19(11-38)34-35-26(40)21(13)24(32-17)36(5)27(41)43-28(2,3)4/h7-8,10,12,38H,11H2,1-6H3,(H,33,39)(H,35,40)/t12-/m0/s1.
What are the key properties of tert-butyl N-[7-[5-[(2S)-8-cyano-6-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]-1-(hydroxymethyl)-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]-N-methylcarbamate?
tert-butyl N-[7-[5-[(2S)-8-cyano-6-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]-1-(hydroxymethyl)-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]-N-methylcarbamate has a molecular weight of 590.57 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-[5-[(2S)-8-cyano-6-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]-1-(hydroxymethyl)-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]-N-methylcarbamate is sourced from PubChem (CID 170760298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).