naphthalen-2-yl N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]carbamate

C51H57F2NO5 — CID 3636194

IUPACnaphthalen-2-yl N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]carbamate
SMILESCC1=CCCC2(C)C(CCC2(O)CN(CC23CC4CC(CC(C4)C2)C3)C(=O)Oc2ccc3ccccc3c2)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)CC(O)CC1
InChIInChI=1S/C51H57F2NO5/c1-32-6-5-18-49(2)44(42-15-10-33(23-40(55)13-9-32)24-43(42)47(56)39-12-16-45(52)46(53)26-39)17-19-51(49,58)31-54(30-50-27-34-20-35(28-50)22-36(21-34)29-50)48(57)59-41-14-11-37-7-3-4-8-38(37)25-41/h3-4,6-8,10-12,14-16,24-26,34-36,40,44,55,58H,5,9,13,17-23,27-31H2,1-2H3
InChIKeyDLFKTTOFYKWPRD-UHFFFAOYSA-N
MW802.01 g/mol
LogP11.10
Rot. Bonds7

About naphthalen-2-yl N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]carbamate

naphthalen-2-yl N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]carbamate (PubChem CID 3636194) has the molecular formula C51H57F2NO5 and a molecular weight of 802.01 g/mol. Its IUPAC name is naphthalen-2-yl N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]carbamate.

Molecular Properties

Compound Namenaphthalen-2-yl N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]carbamate
PubChem CID3636194
Molecular FormulaC51H57F2NO5
Molecular Weight802.01 g/mol
Exact Mass801.42
IUPAC Namenaphthalen-2-yl N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]carbamate
SMILESCC1=CCCC2(C)C(CCC2(O)CN(CC23CC4CC(CC(C4)C2)C3)C(=O)Oc2ccc3ccccc3c2)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)CC(O)CC1
InChIInChI=1S/C51H57F2NO5/c1-32-6-5-18-49(2)44(42-15-10-33(23-40(55)13-9-32)24-43(42)47(56)39-12-16-45(52)46(53)26-39)17-19-51(49,58)31-54(30-50-27-34-20-35(28-50)22-36(21-34)29-50)48(57)59-41-14-11-37-7-3-4-8-38(37)25-41/h3-4,6-8,10-12,14-16,24-26,34-36,40,44,55,58H,5,9,13,17-23,27-31H2,1-2H3
InChIKeyDLFKTTOFYKWPRD-UHFFFAOYSA-N
XLogP11.10
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.01
LogP ≤ 511.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze naphthalen-2-yl N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]carbamate with MolForge

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Related Compounds

naphthalen-2-yl N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 3261756
naphthalen-2-yl N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 3268593
naphthalen-2-yl N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 3268595
naphthalen-2-yl N-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 3268596
N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-propylacetamide
CID 3281673
naphthalen-2-yl N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate
CID 3303247
ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 3303248
(5-methyl-2-propan-2-ylcyclohexyl) N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 3333019
(5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 3333708
naphthalen-2-yl N-(1-adamantylmethyl)-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate
CID 3346594
N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(3-methoxypropyl)acetamide
CID 3347940
ethyl N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 3350734

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]carbamate?
The IUPAC name of naphthalen-2-yl N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]carbamate (CID 3636194) is naphthalen-2-yl N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]carbamate.
What is the SMILES notation for naphthalen-2-yl N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]carbamate?
The canonical SMILES for naphthalen-2-yl N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]carbamate is CC1=CCCC2(C)C(CCC2(O)CN(CC23CC4CC(CC(C4)C2)C3)C(=O)Oc2ccc3ccccc3c2)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)CC(O)CC1.
What is the InChIKey of naphthalen-2-yl N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]carbamate?
The InChIKey is DLFKTTOFYKWPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H57F2NO5/c1-32-6-5-18-49(2)44(42-15-10-33(23-40(55)13-9-32)24-43(42)47(56)39-12-16-45(52)46(53)26-39)17-19-51(49,58)31-54(30-50-27-34-20-35(28-50)22-36(21-34)29-50)48(57)59-41-14-11-37-7-3-4-8-38(37)25-41/h3-4,6-8,10-12,14-16,24-26,34-36,40,44,55,58H,5,9,13,17-23,27-31H2,1-2H3.
What are the key properties of naphthalen-2-yl N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]carbamate?
naphthalen-2-yl N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]carbamate has a molecular weight of 802.01 g/mol, XLogP of 11.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]carbamate is sourced from PubChem (CID 3636194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).