3-cyclopentyl-11-(3-fluoro-1-methylpyrazol-4-yl)-5-methyl-12-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;methyl carbamate;(2S)-propane-1,2-diol

C29H36FN7O5 — CID 177039198

IUPAC3-cyclopentyl-11-(3-fluoro-1-methylpyrazol-4-yl)-5-methyl-12-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;methyl carbamate;(2S)-propane-1,2-diol
SMILESCOC(N)=O.C[C@H](O)CO.Cn1cc(-c2[nH]c3ncc4c(c3c2-c2ccccc2)n(C2CCCC2)c(=O)n4C)c(F)n1
InChIInChI=1S/C24H23FN6O.C3H8O2.C2H5NO2/c1-29-13-16(22(25)28-29)20-18(14-8-4-3-5-9-14)19-21-17(12-26-23(19)27-20)30(2)24(32)31(21)15-10-6-7-11-15;1-3(5)2-4;1-5-2(3)4/h3-5,8-9,12-13,15H,6-7,10-11H2,1-2H3,(H,26,27);3-5H,2H2,1H3;1H3,(H2,3,4)/t;3-;/m.0./s1
InChIKeyZDFMKMDSAGIVTN-RJXKWAGSSA-N
MW581.65 g/mol
LogP3.61
Rot. Bonds4

About 3-cyclopentyl-11-(3-fluoro-1-methylpyrazol-4-yl)-5-methyl-12-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;methyl carbamate;(2S)-propane-1,2-diol

3-cyclopentyl-11-(3-fluoro-1-methylpyrazol-4-yl)-5-methyl-12-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;methyl carbamate;(2S)-propane-1,2-diol (PubChem CID 177039198) has the molecular formula C29H36FN7O5 and a molecular weight of 581.65 g/mol. Its IUPAC name is 3-cyclopentyl-11-(3-fluoro-1-methylpyrazol-4-yl)-5-methyl-12-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;methyl carbamate;(2S)-propane-1,2-diol.

Molecular Properties

Compound Name3-cyclopentyl-11-(3-fluoro-1-methylpyrazol-4-yl)-5-methyl-12-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;methyl carbamate;(2S)-propane-1,2-diol
PubChem CID177039198
Molecular FormulaC29H36FN7O5
Molecular Weight581.65 g/mol
Exact Mass581.28
IUPAC Name3-cyclopentyl-11-(3-fluoro-1-methylpyrazol-4-yl)-5-methyl-12-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;methyl carbamate;(2S)-propane-1,2-diol
SMILESCOC(N)=O.C[C@H](O)CO.Cn1cc(-c2[nH]c3ncc4c(c3c2-c2ccccc2)n(C2CCCC2)c(=O)n4C)c(F)n1
InChIInChI=1S/C24H23FN6O.C3H8O2.C2H5NO2/c1-29-13-16(22(25)28-29)20-18(14-8-4-3-5-9-14)19-21-17(12-26-23(19)27-20)30(2)24(32)31(21)15-10-6-7-11-15;1-3(5)2-4;1-5-2(3)4/h3-5,8-9,12-13,15H,6-7,10-11H2,1-2H3,(H,26,27);3-5H,2H2,1H3;1H3,(H2,3,4)/t;3-;/m.0./s1
InChIKeyZDFMKMDSAGIVTN-RJXKWAGSSA-N
XLogP3.61
TPSA166.21 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.65
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-cyclopentyl-11-(3-fluoro-1-methylpyrazol-4-yl)-5-methyl-12-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;methyl carbamate;(2S)-propane-1,2-diol with MolForge

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Related Compounds

N-[4-[3-cyclopentyl-11-(3-fluoro-1-methylpyrazol-4-yl)-5-methyl-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-12-yl]phenyl]-2-hydroxyacetamide
CID 177039286
3-cyclopentyl-12-[4-[(2S)-1-hydroxypropan-2-yl]oxyphenyl]-11-(3-methoxy-1-methylpyrazol-4-yl)-5-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 177039502
(10S)-22-(3-fluoro-1-methylpyrazol-4-yl)-6-hydroxy-16-methyl-9-oxa-14,16,19,21-tetrazahexacyclo[12.8.2.22,5.110,13.017,24.020,23]heptacosa-1(22),2(27),3,5(26),17,19,23-heptaen-15-one;methyl carbamate
CID 177039346
3-cyclopentyl-11-(2-fluoro-5-methyl-3-pyridinyl)-12-[4-(2-hydroxypropoxy)phenyl]-5-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 177039250
methyl N-[(1R,3R)-3-[12-[4-[(2-aminoacetyl)amino]phenyl]-11-(3-fluoro-1-methylpyrazol-4-yl)-5-methyl-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclopentyl]carbamate
CID 177039357
3-cyclopentyl-11-[3-fluoro-1-(trihydroxymethyl)pyrazol-4-yl]-5-methyl-12-(1-propan-2-ylindazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 169191538
methyl N-[(1R,3R)-3-[12-(4-fluorophenyl)-11-(3-methoxy-1-methylpyrazol-4-yl)-5-methyl-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclopentyl]carbamate
CID 169066337
(10S)-6-fluoro-22-(3-fluoro-1-methylpyrazol-4-yl)-16-methyl-9-oxa-14,16,19,21-tetrazahexacyclo[12.8.2.22,5.110,13.017,24.020,23]heptacosa-1(22),2(27),3,5(26),17,19,23-heptaen-15-one
CID 177039260
methyl N-[(1R,3R)-3-[12-[1-(2,2-difluoroethyl)indazol-5-yl]-11-[3-fluoro-1-(trideuteriomethyl)pyrazol-4-yl]-5-methyl-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclopentyl]carbamate
CID 169066334
methyl N-[(14R,15S,17R)-26-(3-fluoro-1-methylpyrazol-4-yl)-20-methyl-19-oxo-13-oxa-8,9,18,20,23,25-hexazaheptacyclo[16.8.2.12,6.114,17.05,9.021,28.024,27]triaconta-1(26),2(30),3,5,7,21,23,27-octaen-15-yl]carbamate
CID 177039242
methyl N-[(13R,14S,16S)-25-(3-fluoro-1-methylpyrazol-4-yl)-19-methyl-18-oxo-8,12-dioxa-17,19,22,24-tetrazaheptacyclo[15.8.2.12,6.113,16.05,9.020,27.023,26]nonacosa-1(25),2(29),3,5,20,22,26-heptaen-14-yl]carbamate
CID 177039463
N-[(11R,14S)-23-(3-fluoro-1-methylpyrazol-4-yl)-11,17-dimethyl-16-oxo-6,9-dioxa-15,17,20,22-tetrazahexacyclo[13.8.2.22,5.110,14.018,25.021,24]octacosa-1(23),2(28),3,5(27),18,20,24-heptaen-11-yl]cyclopropanecarboxamide
CID 177039204

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-11-(3-fluoro-1-methylpyrazol-4-yl)-5-methyl-12-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;methyl carbamate;(2S)-propane-1,2-diol?
The IUPAC name of 3-cyclopentyl-11-(3-fluoro-1-methylpyrazol-4-yl)-5-methyl-12-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;methyl carbamate;(2S)-propane-1,2-diol (CID 177039198) is 3-cyclopentyl-11-(3-fluoro-1-methylpyrazol-4-yl)-5-methyl-12-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;methyl carbamate;(2S)-propane-1,2-diol.
What is the SMILES notation for 3-cyclopentyl-11-(3-fluoro-1-methylpyrazol-4-yl)-5-methyl-12-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;methyl carbamate;(2S)-propane-1,2-diol?
The canonical SMILES for 3-cyclopentyl-11-(3-fluoro-1-methylpyrazol-4-yl)-5-methyl-12-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;methyl carbamate;(2S)-propane-1,2-diol is COC(N)=O.C[C@H](O)CO.Cn1cc(-c2[nH]c3ncc4c(c3c2-c2ccccc2)n(C2CCCC2)c(=O)n4C)c(F)n1.
What is the InChIKey of 3-cyclopentyl-11-(3-fluoro-1-methylpyrazol-4-yl)-5-methyl-12-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;methyl carbamate;(2S)-propane-1,2-diol?
The InChIKey is ZDFMKMDSAGIVTN-RJXKWAGSSA-N. The full InChI is InChI=1S/C24H23FN6O.C3H8O2.C2H5NO2/c1-29-13-16(22(25)28-29)20-18(14-8-4-3-5-9-14)19-21-17(12-26-23(19)27-20)30(2)24(32)31(21)15-10-6-7-11-15;1-3(5)2-4;1-5-2(3)4/h3-5,8-9,12-13,15H,6-7,10-11H2,1-2H3,(H,26,27);3-5H,2H2,1H3;1H3,(H2,3,4)/t;3-;/m.0./s1.
What are the key properties of 3-cyclopentyl-11-(3-fluoro-1-methylpyrazol-4-yl)-5-methyl-12-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;methyl carbamate;(2S)-propane-1,2-diol?
3-cyclopentyl-11-(3-fluoro-1-methylpyrazol-4-yl)-5-methyl-12-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;methyl carbamate;(2S)-propane-1,2-diol has a molecular weight of 581.65 g/mol, XLogP of 3.61, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-11-(3-fluoro-1-methylpyrazol-4-yl)-5-methyl-12-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;methyl carbamate;(2S)-propane-1,2-diol is sourced from PubChem (CID 177039198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).