1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(naphthalen-1-ylmethyl)-3-propan-2-ylurea

C45H52ClFN2O4 — CID 4085987

IUPAC1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(naphthalen-1-ylmethyl)-3-propan-2-ylurea
SMILESCC1=CCCC2(C)C(CCC2(O)CN(Cc2cccc3ccccc23)C(=O)NC(C)C)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)CC(O)CC1
InChIInChI=1S/C45H52ClFN2O4/c1-29(2)48-43(52)49(27-33-13-7-12-32-11-5-6-14-35(32)33)28-45(53)23-21-39-36-20-18-31(24-34(50)19-17-30(3)10-9-22-44(39,45)4)25-37(36)42(51)26-38-40(46)15-8-16-41(38)47/h5-8,10-16,18,20,25,29,34,39,50,53H,9,17,19,21-24,26-28H2,1-4H3,(H,48,52)
InChIKeyLQFQJKXNGVUCKH-UHFFFAOYSA-N
MW739.37 g/mol
LogP9.72
Rot. Bonds8

About 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(naphthalen-1-ylmethyl)-3-propan-2-ylurea

1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(naphthalen-1-ylmethyl)-3-propan-2-ylurea (PubChem CID 4085987) has the molecular formula C45H52ClFN2O4 and a molecular weight of 739.37 g/mol. Its IUPAC name is 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(naphthalen-1-ylmethyl)-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(naphthalen-1-ylmethyl)-3-propan-2-ylurea
PubChem CID4085987
Molecular FormulaC45H52ClFN2O4
Molecular Weight739.37 g/mol
Exact Mass738.36
IUPAC Name1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(naphthalen-1-ylmethyl)-3-propan-2-ylurea
SMILESCC1=CCCC2(C)C(CCC2(O)CN(Cc2cccc3ccccc23)C(=O)NC(C)C)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)CC(O)CC1
InChIInChI=1S/C45H52ClFN2O4/c1-29(2)48-43(52)49(27-33-13-7-12-32-11-5-6-14-35(32)33)28-45(53)23-21-39-36-20-18-31(24-34(50)19-17-30(3)10-9-22-44(39,45)4)25-37(36)42(51)26-38-40(46)15-8-16-41(38)47/h5-8,10-16,18,20,25,29,34,39,50,53H,9,17,19,21-24,26-28H2,1-4H3,(H,48,52)
InChIKeyLQFQJKXNGVUCKH-UHFFFAOYSA-N
XLogP9.72
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.37
LogP ≤ 59.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(naphthalen-1-ylmethyl)-3-propan-2-ylurea with MolForge

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Related Compounds

1-[[5,13-Dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-propan-2-ylurea
CID 3260742
1-[[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]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-propan-2-ylurea
CID 3276717
1-[[17-[2-(2-Chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(3-methoxypropyl)-3-phenylurea
CID 3315162
1-[[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]-1-(naphthalen-1-ylmethyl)-3-propan-2-ylurea
CID 3333957
1-[[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]-3-propan-2-yl-1-propylurea
CID 3340999
1-[[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]-3-(1-phenylethyl)-1-propylurea
CID 3366423
1-(1-Adamantylmethyl)-1-[[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]-3-propan-2-ylurea
CID 3392455
N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(naphthalen-1-ylmethyl)methanesulfonamide
CID 3416462
1-[[17-[2-(2-Chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-propan-2-ylurea
CID 3434446
(5-methyl-2-propan-2-ylcyclohexyl) N-benzyl-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]carbamate
CID 3446487
1-(1-Adamantylmethyl)-1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenylurea
CID 3459737
2-(2-Chloro-6-fluorophenyl)-1-[5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone
CID 3460376

Frequently Asked Questions

What is the IUPAC name of 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(naphthalen-1-ylmethyl)-3-propan-2-ylurea?
The IUPAC name of 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(naphthalen-1-ylmethyl)-3-propan-2-ylurea (CID 4085987) is 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(naphthalen-1-ylmethyl)-3-propan-2-ylurea.
What is the SMILES notation for 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(naphthalen-1-ylmethyl)-3-propan-2-ylurea?
The canonical SMILES for 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(naphthalen-1-ylmethyl)-3-propan-2-ylurea is CC1=CCCC2(C)C(CCC2(O)CN(Cc2cccc3ccccc23)C(=O)NC(C)C)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)CC(O)CC1.
What is the InChIKey of 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(naphthalen-1-ylmethyl)-3-propan-2-ylurea?
The InChIKey is LQFQJKXNGVUCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52ClFN2O4/c1-29(2)48-43(52)49(27-33-13-7-12-32-11-5-6-14-35(32)33)28-45(53)23-21-39-36-20-18-31(24-34(50)19-17-30(3)10-9-22-44(39,45)4)25-37(36)42(51)26-38-40(46)15-8-16-41(38)47/h5-8,10-16,18,20,25,29,34,39,50,53H,9,17,19,21-24,26-28H2,1-4H3,(H,48,52).
What are the key properties of 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(naphthalen-1-ylmethyl)-3-propan-2-ylurea?
1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(naphthalen-1-ylmethyl)-3-propan-2-ylurea has a molecular weight of 739.37 g/mol, XLogP of 9.72, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(naphthalen-1-ylmethyl)-3-propan-2-ylurea is sourced from PubChem (CID 4085987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).