(3,4-difluorophenyl)-[5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone

C38H44F2N2O5 — CID 4051208

IUPAC(3,4-difluorophenyl)-[5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(F)c(F)c4)=C3)C2CCC2(C)C1CCC2(O)CN1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C38H44F2N2O5/c1-34-10-7-25(43)21-36(34)13-14-38(26(22-36)32(44)24-5-6-27(39)28(40)20-24)30(34)8-11-35(2)31(38)9-12-37(35,46)23-41-15-17-42(18-16-41)33(45)29-4-3-19-47-29/h3-6,13-14,19-20,22,25,30-31,43,46H,7-12,15-18,21,23H2,1-2H3
InChIKeyRLXWQHIECGTQNZ-UHFFFAOYSA-N
MW646.78 g/mol
LogP5.79
Rot. Bonds5

About (3,4-difluorophenyl)-[5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone

(3,4-difluorophenyl)-[5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (PubChem CID 4051208) has the molecular formula C38H44F2N2O5 and a molecular weight of 646.78 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
PubChem CID4051208
Molecular FormulaC38H44F2N2O5
Molecular Weight646.78 g/mol
Exact Mass646.32
IUPAC Name(3,4-difluorophenyl)-[5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(F)c(F)c4)=C3)C2CCC2(C)C1CCC2(O)CN1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C38H44F2N2O5/c1-34-10-7-25(43)21-36(34)13-14-38(26(22-36)32(44)24-5-6-27(39)28(40)20-24)30(34)8-11-35(2)31(38)9-12-37(35,46)23-41-15-17-42(18-16-41)33(45)29-4-3-19-47-29/h3-6,13-14,19-20,22,25,30-31,43,46H,7-12,15-18,21,23H2,1-2H3
InChIKeyRLXWQHIECGTQNZ-UHFFFAOYSA-N
XLogP5.79
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.78
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3,4-difluorophenyl)-[5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone with MolForge

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Related Compounds

N-[(1S,3aS,5S,7aR)-5-hydroxy-3,3,5-trimethyl-7a-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]-1,2,3a,4,6,7-hexahydroinden-1-yl]furan-2-carboxamide
CID 25339569
[3-Hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]methanone
CID 21045566
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(furan-2-carbonyl)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 53353745
6,9-difluoro-11-hydroxy-N,N,10,13,14,17-hexamethyl-16-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]-3-oxo-7,8,11,12,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide
CID 123662863
N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide
CID 130304012
N-(2,2-difluoroethyl)-N-[1-[(2S,3R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide
CID 130306020
N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide
CID 130306021
N-(2,2-difluoroethyl)-N-[1-[(14S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide
CID 138510047
N-(2,2-difluoroethyl)-N-[1-[(14S)-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide
CID 138511474
(6S,8S,9R,10S,11S,13S,16R)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 144230470
(1S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(furan-2-carbonyl)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 144230506
(6S,8S,9R,10S,11S,13S,16R)-6,9-difluoro-16-[[furan-2-ylmethyl(methyl)amino]methyl]-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 144230542

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (CID 4051208) is (3,4-difluorophenyl)-[5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is CC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(F)c(F)c4)=C3)C2CCC2(C)C1CCC2(O)CN1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of (3,4-difluorophenyl)-[5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The InChIKey is RLXWQHIECGTQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44F2N2O5/c1-34-10-7-25(43)21-36(34)13-14-38(26(22-36)32(44)24-5-6-27(39)28(40)20-24)30(34)8-11-35(2)31(38)9-12-37(35,46)23-41-15-17-42(18-16-41)33(45)29-4-3-19-47-29/h3-6,13-14,19-20,22,25,30-31,43,46H,7-12,15-18,21,23H2,1-2H3.
What are the key properties of (3,4-difluorophenyl)-[5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
(3,4-difluorophenyl)-[5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone has a molecular weight of 646.78 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is sourced from PubChem (CID 4051208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).