4-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-3-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-carboxamide

C32H29ClF2N2O4 — CID 170188704

IUPAC4-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-3-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-carboxamide
SMILESCC1(O)CCC(NC[C@]23Oc4cc(F)c(Cl)c(-c5c(C(N)=O)cc6c(c5F)OC5CC65)c4[C@@H]2c2ccccc23)CC1
InChIInChI=1S/C32H29ClF2N2O4/c1-31(39)8-6-14(7-9-31)37-13-32-19-5-3-2-4-15(19)26(32)24-22(41-32)12-20(34)27(33)25(24)23-18(30(36)38)10-17-16-11-21(16)40-29(17)28(23)35/h2-5,10,12,14,16,21,26,37,39H,6-9,11,13H2,1H3,(H2,36,38)/t14?,16?,21?,26-,31?,32+/m0/s1
InChIKeyLIBBGANGRGPJKH-LKIOCNPKSA-N
MW579.04 g/mol
LogP5.65
Rot. Bonds5

About 4-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-3-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-carboxamide

4-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-3-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-carboxamide (PubChem CID 170188704) has the molecular formula C32H29ClF2N2O4 and a molecular weight of 579.04 g/mol. Its IUPAC name is 4-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-3-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-carboxamide.

Molecular Properties

Compound Name4-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-3-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-carboxamide
PubChem CID170188704
Molecular FormulaC32H29ClF2N2O4
Molecular Weight579.04 g/mol
Exact Mass578.18
IUPAC Name4-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-3-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-carboxamide
SMILESCC1(O)CCC(NC[C@]23Oc4cc(F)c(Cl)c(-c5c(C(N)=O)cc6c(c5F)OC5CC65)c4[C@@H]2c2ccccc23)CC1
InChIInChI=1S/C32H29ClF2N2O4/c1-31(39)8-6-14(7-9-31)37-13-32-19-5-3-2-4-15(19)26(32)24-22(41-32)12-20(34)27(33)25(24)23-18(30(36)38)10-17-16-11-21(16)40-29(17)28(23)35/h2-5,10,12,14,16,21,26,37,39H,6-9,11,13H2,1H3,(H2,36,38)/t14?,16?,21?,26-,31?,32+/m0/s1
InChIKeyLIBBGANGRGPJKH-LKIOCNPKSA-N
XLogP5.65
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.04
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-3-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-carboxamide with MolForge

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Related Compounds

4-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide
CID 166755720
2-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzonitrile
CID 156856360
2-[(2S,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-pyridin-3-yl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
CID 156855462
6-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-2,3-dihydro-1H-indene-5-carboxamide
CID 170188804
(10S,11S)-16-chloro-3,15-difluoro-11-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-4-(2-hydroxy-2-methylpropoxy)-11-phenyl-12-oxa-9-azatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaen-8-one
CID 166767881
tert-butyl N-[[3-[[4-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexanecarbonyl]amino]cyclobutyl]methyl]carbamate
CID 177361623
4-[(2S,3S)-2-[[[4-(4-aminobutylcarbamoyl)cyclohexyl]amino]methyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-methoxyethoxy)pyridine-3-carboxamide
CID 177361613
tert-butyl N-[2-[[4-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexanecarbonyl]amino]ethyl]carbamate
CID 177361673
tert-butyl N-[[(2S,3S)-4-[6-carbamoyl-2-fluoro-3-[(2S)-2-hydroxypropoxy]phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-(4-hydroxy-4-methylcyclohexyl)carbamate
CID 156855604
2-[5-chloro-2-[[[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
CID 178175291
methyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]methyl]carbamate
CID 156856439
2-[5-chloro-2-[[[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]-4-methylcyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide
CID 178174704

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-3-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-carboxamide?
The IUPAC name of 4-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-3-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-carboxamide (CID 170188704) is 4-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-3-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-carboxamide.
What is the SMILES notation for 4-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-3-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-carboxamide?
The canonical SMILES for 4-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-3-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-carboxamide is CC1(O)CCC(NC[C@]23Oc4cc(F)c(Cl)c(-c5c(C(N)=O)cc6c(c5F)OC5CC65)c4[C@@H]2c2ccccc23)CC1.
What is the InChIKey of 4-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-3-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-carboxamide?
The InChIKey is LIBBGANGRGPJKH-LKIOCNPKSA-N. The full InChI is InChI=1S/C32H29ClF2N2O4/c1-31(39)8-6-14(7-9-31)37-13-32-19-5-3-2-4-15(19)26(32)24-22(41-32)12-20(34)27(33)25(24)23-18(30(36)38)10-17-16-11-21(16)40-29(17)28(23)35/h2-5,10,12,14,16,21,26,37,39H,6-9,11,13H2,1H3,(H2,36,38)/t14?,16?,21?,26-,31?,32+/m0/s1.
What are the key properties of 4-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-3-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-carboxamide?
4-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-3-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-carboxamide has a molecular weight of 579.04 g/mol, XLogP of 5.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-3-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-carboxamide is sourced from PubChem (CID 170188704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).