(3S,7S)-4-cyclobutyl-13-[3-(2,4-difluorophenyl)propyl]-11-hydroxy-7-methyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C25H29F2N3O3 — CID 158249528

IUPAC(3S,7S)-4-cyclobutyl-13-[3-(2,4-difluorophenyl)propyl]-11-hydroxy-7-methyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESC[C@H]1CCN(C2CCC2)[C@@H]2Cn3cc(CCCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
InChIInChI=1S/C25H29F2N3O3/c1-15-10-11-29(19-6-3-7-19)21-14-28-13-17(23(31)24(32)22(28)25(33)30(15)21)5-2-4-16-8-9-18(26)12-20(16)27/h8-9,12-13,15,19,21,32H,2-7,10-11,14H2,1H3/t15-,21-/m0/s1
InChIKeyGGNSGHXRFTWDOF-BTYIYWSLSA-N
MW457.52 g/mol
LogP3.44
Rot. Bonds5

About (3S,7S)-4-cyclobutyl-13-[3-(2,4-difluorophenyl)propyl]-11-hydroxy-7-methyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

(3S,7S)-4-cyclobutyl-13-[3-(2,4-difluorophenyl)propyl]-11-hydroxy-7-methyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 158249528) has the molecular formula C25H29F2N3O3 and a molecular weight of 457.52 g/mol. Its IUPAC name is (3S,7S)-4-cyclobutyl-13-[3-(2,4-difluorophenyl)propyl]-11-hydroxy-7-methyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name(3S,7S)-4-cyclobutyl-13-[3-(2,4-difluorophenyl)propyl]-11-hydroxy-7-methyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID158249528
Molecular FormulaC25H29F2N3O3
Molecular Weight457.52 g/mol
Exact Mass457.22
IUPAC Name(3S,7S)-4-cyclobutyl-13-[3-(2,4-difluorophenyl)propyl]-11-hydroxy-7-methyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESC[C@H]1CCN(C2CCC2)[C@@H]2Cn3cc(CCCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
InChIInChI=1S/C25H29F2N3O3/c1-15-10-11-29(19-6-3-7-19)21-14-28-13-17(23(31)24(32)22(28)25(33)30(15)21)5-2-4-16-8-9-18(26)12-20(16)27/h8-9,12-13,15,19,21,32H,2-7,10-11,14H2,1H3/t15-,21-/m0/s1
InChIKeyGGNSGHXRFTWDOF-BTYIYWSLSA-N
XLogP3.44
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,7S,10S)-14-[3-(2,4-difluorophenyl)propyl]-16-hydroxy-9-(2-hydroxyethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-15,18-dione
CID 147660912
(10S,15S)-6-[3-(2,4-difluorophenyl)propanoyl]-4-hydroxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6-diene-2,5-dione
CID 148738762
(1R,7R)-15-[3-(2,4-difluorophenyl)propanoyl]-13-hydroxy-2,10,17-triazatetracyclo[8.8.0.02,7.012,17]octadeca-12,15-diene-11,14-dione
CID 148787669
(7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R,6S)-12-[3-(2,4-difluorophenyl)propanoyl]-10-hydroxy-6-methyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione;(10S,15R)-6-[3-(2,4-difluorophenyl)propanoyl]-4-hydroxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-2,5-dione
CID 161469360
(3S,6S)-4-cyclopropyl-12-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-10-hydroxy-6-methyl-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 130255484
(3R,7S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-4-(3-methylbutyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 129138204
(3S,7S)-4-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 67493836
(12S)-6-[3-(2,4-difluorophenyl)propanoyl]-4-hydroxy-11,12-dimethyl-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione
CID 158029932
11-hydroxy-7-methyl-9,12-dioxo-4-(thian-4-yl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carbaldehyde
CID 130181190
12-[3-(2,4-difluorophenyl)propanoyl]-10-hydroxy-6-methyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 76735758
(6R)-4-cyclohexyl-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-6-methyl-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 54713640
(10S,15R)-N'-[(2,4-difluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboximidamide
CID 175763000

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-4-cyclobutyl-13-[3-(2,4-difluorophenyl)propyl]-11-hydroxy-7-methyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of (3S,7S)-4-cyclobutyl-13-[3-(2,4-difluorophenyl)propyl]-11-hydroxy-7-methyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 158249528) is (3S,7S)-4-cyclobutyl-13-[3-(2,4-difluorophenyl)propyl]-11-hydroxy-7-methyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.
What is the SMILES notation for (3S,7S)-4-cyclobutyl-13-[3-(2,4-difluorophenyl)propyl]-11-hydroxy-7-methyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for (3S,7S)-4-cyclobutyl-13-[3-(2,4-difluorophenyl)propyl]-11-hydroxy-7-methyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is C[C@H]1CCN(C2CCC2)[C@@H]2Cn3cc(CCCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12.
What is the InChIKey of (3S,7S)-4-cyclobutyl-13-[3-(2,4-difluorophenyl)propyl]-11-hydroxy-7-methyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is GGNSGHXRFTWDOF-BTYIYWSLSA-N. The full InChI is InChI=1S/C25H29F2N3O3/c1-15-10-11-29(19-6-3-7-19)21-14-28-13-17(23(31)24(32)22(28)25(33)30(15)21)5-2-4-16-8-9-18(26)12-20(16)27/h8-9,12-13,15,19,21,32H,2-7,10-11,14H2,1H3/t15-,21-/m0/s1.
What are the key properties of (3S,7S)-4-cyclobutyl-13-[3-(2,4-difluorophenyl)propyl]-11-hydroxy-7-methyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
(3S,7S)-4-cyclobutyl-13-[3-(2,4-difluorophenyl)propyl]-11-hydroxy-7-methyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 457.52 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S)-4-cyclobutyl-13-[3-(2,4-difluorophenyl)propyl]-11-hydroxy-7-methyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 158249528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).