CID 163851147

C30H34F2N2O5 — CID 163851147

IUPAC—
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4F)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@@]21OCO[C@@]12COCO2
InChIInChI=1S/C30H34F2N2O5/c1-27-11-17-13-33-34(23-6-4-19(31)10-22(23)32)24(17)9-18(27)3-5-20-21-7-8-29(28(21,2)12-25(35)26(20)27)30(39-16-37-29)14-36-15-38-30/h4,6,9-10,13,20-21,25-26,35H,3,5,7-8,11-12,14-16H2,1-2H3/t20-,21-,25-,26+,27-,28-,29+,30-/m0/s1
InChIKeyOULNJBVKOOHRJZ-FMKPKCTCSA-N
MW540.61 g/mol
LogP4.75
Rot. Bonds1

About CID 163851147

CID 163851147 (PubChem CID 163851147) has the molecular formula C30H34F2N2O5 and a molecular weight of 540.61 g/mol.

Molecular Properties

Compound NameCID 163851147
PubChem CID163851147
Molecular FormulaC30H34F2N2O5
Molecular Weight540.61 g/mol
Exact Mass540.24
IUPAC Name—
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4F)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@@]21OCO[C@@]12COCO2
InChIInChI=1S/C30H34F2N2O5/c1-27-11-17-13-33-34(23-6-4-19(31)10-22(23)32)24(17)9-18(27)3-5-20-21-7-8-29(28(21,2)12-25(35)26(20)27)30(39-16-37-29)14-36-15-38-30/h4,6,9-10,13,20-21,25-26,35H,3,5,7-8,11-12,14-16H2,1-2H3/t20-,21-,25-,26+,27-,28-,29+,30-/m0/s1
InChIKeyOULNJBVKOOHRJZ-FMKPKCTCSA-N
XLogP4.75
TPSA74.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.61
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(1R,2S,13R,14R,17S,18R,20R)-7-(2,4-difluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid
CID 67269792
CID 59810184
CID 59810184
2-(18F)fluoro-1-[(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone
CID 10050883
[(1S,2R,13S,14S,17R,18S)-17-(cyanomethylsulfanylcarbonyl)-7-(2,4-difluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate
CID 143784901
CID 59810166
CID 59810166
SCHEMBL2077084
CID 59810282
S-(fluoromethyl) (1S,2R,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate
CID 89196018
(1S,2R,13S,14S,17R,18S,20S)-17-carbamothioyloxy-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid
CID 89196040
(1S)-17-(cyclobutanecarbonyloxy)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid
CID 163689281
1-[7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-pyrazol-1-ylethanone
CID 75304705
1-[(17R)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-pyrazol-1-ylethanone
CID 161374423
(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-(3-methylfuran-2-yl)oxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid
CID 89196036

Frequently Asked Questions

What is the IUPAC name of CID 163851147?
The IUPAC name of CID 163851147 (CID 163851147) is not available.
What is the SMILES notation for CID 163851147?
The canonical SMILES for CID 163851147 is C[C@]12Cc3cnn(-c4ccc(F)cc4F)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@@]21OCO[C@@]12COCO2.
What is the InChIKey of CID 163851147?
The InChIKey is OULNJBVKOOHRJZ-FMKPKCTCSA-N. The full InChI is InChI=1S/C30H34F2N2O5/c1-27-11-17-13-33-34(23-6-4-19(31)10-22(23)32)24(17)9-18(27)3-5-20-21-7-8-29(28(21,2)12-25(35)26(20)27)30(39-16-37-29)14-36-15-38-30/h4,6,9-10,13,20-21,25-26,35H,3,5,7-8,11-12,14-16H2,1-2H3/t20-,21-,25-,26+,27-,28-,29+,30-/m0/s1.
What are the key properties of CID 163851147?
CID 163851147 has a molecular weight of 540.61 g/mol, XLogP of 4.75, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163851147 is sourced from PubChem (CID 163851147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).