methyl N-[(8R,10R,11S,13S)-22-[1-(difluoromethyl)pyrazol-4-yl]-8,16-dimethyl-15-oxo-6,9-dioxa-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-11-yl]carbamate

C29H29F2N7O5 — CID 177039225

IUPACmethyl N-[(8R,10R,11S,13S)-22-[1-(difluoromethyl)pyrazol-4-yl]-8,16-dimethyl-15-oxo-6,9-dioxa-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-11-yl]carbamate
SMILESCOC(=O)N[C@H]1C[C@H]2C[C@H]1O[C@H](C)COc1ccc(cc1)-c1c(-c3cnn(C(F)F)c3)[nH]c3ncc4c(c13)n2c(=O)n4C
InChIInChI=1S/C29H29F2N7O5/c1-14-13-42-18-6-4-15(5-7-18)22-23-25-20(11-32-26(23)35-24(22)16-10-33-37(12-16)27(30)31)36(2)29(40)38(25)17-8-19(21(9-17)43-14)34-28(39)41-3/h4-7,10-12,14,17,19,21,27H,8-9,13H2,1-3H3,(H,32,35)(H,34,39)/t14-,17+,19+,21-/m1/s1
InChIKeyGCIXNCOGIDZYFQ-CUYZEOOHSA-N
MW593.59 g/mol
LogP4.37
Rot. Bonds3

About methyl N-[(8R,10R,11S,13S)-22-[1-(difluoromethyl)pyrazol-4-yl]-8,16-dimethyl-15-oxo-6,9-dioxa-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-11-yl]carbamate

methyl N-[(8R,10R,11S,13S)-22-[1-(difluoromethyl)pyrazol-4-yl]-8,16-dimethyl-15-oxo-6,9-dioxa-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-11-yl]carbamate (PubChem CID 177039225) has the molecular formula C29H29F2N7O5 and a molecular weight of 593.59 g/mol. Its IUPAC name is methyl N-[(8R,10R,11S,13S)-22-[1-(difluoromethyl)pyrazol-4-yl]-8,16-dimethyl-15-oxo-6,9-dioxa-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-11-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(8R,10R,11S,13S)-22-[1-(difluoromethyl)pyrazol-4-yl]-8,16-dimethyl-15-oxo-6,9-dioxa-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-11-yl]carbamate
PubChem CID177039225
Molecular FormulaC29H29F2N7O5
Molecular Weight593.59 g/mol
Exact Mass593.22
IUPAC Namemethyl N-[(8R,10R,11S,13S)-22-[1-(difluoromethyl)pyrazol-4-yl]-8,16-dimethyl-15-oxo-6,9-dioxa-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-11-yl]carbamate
SMILESCOC(=O)N[C@H]1C[C@H]2C[C@H]1O[C@H](C)COc1ccc(cc1)-c1c(-c3cnn(C(F)F)c3)[nH]c3ncc4c(c13)n2c(=O)n4C
InChIInChI=1S/C29H29F2N7O5/c1-14-13-42-18-6-4-15(5-7-18)22-23-25-20(11-32-26(23)35-24(22)16-10-33-37(12-16)27(30)31)36(2)29(40)38(25)17-8-19(21(9-17)43-14)34-28(39)41-3/h4-7,10-12,14,17,19,21,27H,8-9,13H2,1-3H3,(H,32,35)(H,34,39)/t14-,17+,19+,21-/m1/s1
InChIKeyGCIXNCOGIDZYFQ-CUYZEOOHSA-N
XLogP4.37
TPSA130.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.59
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(8R,10R,11S,13S)-22-[1-(difluoromethyl)pyrazol-4-yl]-8,16-dimethyl-15-oxo-6,9-dioxa-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-11-yl]carbamate with MolForge

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Related Compounds

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
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
(Z)-2-(8,16-dimethyl-15-oxo-6,9-dioxa-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-22-yl)-3-(methylamino)prop-2-enimidoyl fluoride
CID 177039279
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-[(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
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
(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
(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
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-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
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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(8R,10R,11S,13S)-22-[1-(difluoromethyl)pyrazol-4-yl]-8,16-dimethyl-15-oxo-6,9-dioxa-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-11-yl]carbamate?
The IUPAC name of methyl N-[(8R,10R,11S,13S)-22-[1-(difluoromethyl)pyrazol-4-yl]-8,16-dimethyl-15-oxo-6,9-dioxa-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-11-yl]carbamate (CID 177039225) is methyl N-[(8R,10R,11S,13S)-22-[1-(difluoromethyl)pyrazol-4-yl]-8,16-dimethyl-15-oxo-6,9-dioxa-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-11-yl]carbamate.
What is the SMILES notation for methyl N-[(8R,10R,11S,13S)-22-[1-(difluoromethyl)pyrazol-4-yl]-8,16-dimethyl-15-oxo-6,9-dioxa-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-11-yl]carbamate?
The canonical SMILES for methyl N-[(8R,10R,11S,13S)-22-[1-(difluoromethyl)pyrazol-4-yl]-8,16-dimethyl-15-oxo-6,9-dioxa-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-11-yl]carbamate is COC(=O)N[C@H]1C[C@H]2C[C@H]1O[C@H](C)COc1ccc(cc1)-c1c(-c3cnn(C(F)F)c3)[nH]c3ncc4c(c13)n2c(=O)n4C.
What is the InChIKey of methyl N-[(8R,10R,11S,13S)-22-[1-(difluoromethyl)pyrazol-4-yl]-8,16-dimethyl-15-oxo-6,9-dioxa-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-11-yl]carbamate?
The InChIKey is GCIXNCOGIDZYFQ-CUYZEOOHSA-N. The full InChI is InChI=1S/C29H29F2N7O5/c1-14-13-42-18-6-4-15(5-7-18)22-23-25-20(11-32-26(23)35-24(22)16-10-33-37(12-16)27(30)31)36(2)29(40)38(25)17-8-19(21(9-17)43-14)34-28(39)41-3/h4-7,10-12,14,17,19,21,27H,8-9,13H2,1-3H3,(H,32,35)(H,34,39)/t14-,17+,19+,21-/m1/s1.
What are the key properties of methyl N-[(8R,10R,11S,13S)-22-[1-(difluoromethyl)pyrazol-4-yl]-8,16-dimethyl-15-oxo-6,9-dioxa-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-11-yl]carbamate?
methyl N-[(8R,10R,11S,13S)-22-[1-(difluoromethyl)pyrazol-4-yl]-8,16-dimethyl-15-oxo-6,9-dioxa-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-11-yl]carbamate has a molecular weight of 593.59 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(8R,10R,11S,13S)-22-[1-(difluoromethyl)pyrazol-4-yl]-8,16-dimethyl-15-oxo-6,9-dioxa-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-11-yl]carbamate is sourced from PubChem (CID 177039225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).