3-chloro-4-cyclopropyl-5-[6-fluoro-13-(2-hydroxyethyl)-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]phenol;1,2-diethyl-4-fluoropyrrolidine

C29H36ClF2N5O4 — CID 176974268

IUPAC3-chloro-4-cyclopropyl-5-[6-fluoro-13-(2-hydroxyethyl)-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]phenol;1,2-diethyl-4-fluoropyrrolidine
SMILESCCC1CC(F)CN1CC.COc1nc2c3c(nc(-c4cc(O)cc(Cl)c4C4CC4)c(F)c3n1)OCCN2CCO
InChIInChI=1S/C21H20ClFN4O4.C8H16FN/c1-30-21-25-18-15-19(26-21)27(4-6-28)5-7-31-20(15)24-17(16(18)23)12-8-11(29)9-13(22)14(12)10-2-3-10;1-3-8-5-7(9)6-10(8)4-2/h8-10,28-29H,2-7H2,1H3;7-8H,3-6H2,1-2H3
InChIKeyZCEHXZHHXKAKKN-UHFFFAOYSA-N
MW592.09 g/mol
LogP5.10
Rot. Bonds7

About 3-chloro-4-cyclopropyl-5-[6-fluoro-13-(2-hydroxyethyl)-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]phenol;1,2-diethyl-4-fluoropyrrolidine

3-chloro-4-cyclopropyl-5-[6-fluoro-13-(2-hydroxyethyl)-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]phenol;1,2-diethyl-4-fluoropyrrolidine (PubChem CID 176974268) has the molecular formula C29H36ClF2N5O4 and a molecular weight of 592.09 g/mol. Its IUPAC name is 3-chloro-4-cyclopropyl-5-[6-fluoro-13-(2-hydroxyethyl)-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]phenol;1,2-diethyl-4-fluoropyrrolidine.

Molecular Properties

Compound Name3-chloro-4-cyclopropyl-5-[6-fluoro-13-(2-hydroxyethyl)-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]phenol;1,2-diethyl-4-fluoropyrrolidine
PubChem CID176974268
Molecular FormulaC29H36ClF2N5O4
Molecular Weight592.09 g/mol
Exact Mass591.24
IUPAC Name3-chloro-4-cyclopropyl-5-[6-fluoro-13-(2-hydroxyethyl)-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]phenol;1,2-diethyl-4-fluoropyrrolidine
SMILESCCC1CC(F)CN1CC.COc1nc2c3c(nc(-c4cc(O)cc(Cl)c4C4CC4)c(F)c3n1)OCCN2CCO
InChIInChI=1S/C21H20ClFN4O4.C8H16FN/c1-30-21-25-18-15-19(26-21)27(4-6-28)5-7-31-20(15)24-17(16(18)23)12-8-11(29)9-13(22)14(12)10-2-3-10;1-3-8-5-7(9)6-10(8)4-2/h8-10,28-29H,2-7H2,1H3;7-8H,3-6H2,1-2H3
InChIKeyZCEHXZHHXKAKKN-UHFFFAOYSA-N
XLogP5.10
TPSA104.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.09
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-chloro-4-cyclopropyl-5-[6-fluoro-13-(2-hydroxyethyl)-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]phenol;1,2-diethyl-4-fluoropyrrolidine with MolForge

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Related Compounds

3-chloro-4-cyclopropyl-5-[(12S)-13-(2,2-difluoroethyl)-6-fluoro-3-methoxy-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]phenol
CID 176974731
3-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-chloro-4-cyclopropylphenol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176974250
5-chloro-6-fluoro-4-(6-fluoro-3-methoxy-13-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl)naphthalen-2-ol;ethanol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176974261
3-[13-[1-(2-amino-5-chloro-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-chloro-4-cyclopropylphenol
CID 176974744
5-cyclopropyl-4-[(12S)-13-(2,2-difluoroethyl)-6-fluoro-3-methoxy-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-fluoronaphthalen-2-ol
CID 176974420
2-[(12S)-7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]propanamide
CID 176974867
2-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethanol
CID 175983454
7-(5-cyclopropyl-6-methyl-1H-indazol-4-yl)-6-fluoro-3-methoxy-13-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
CID 176974249
1-[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 176754052
4-[13-ethyl-6-fluoro-3-(4-fluorobutoxy)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 170726737
3-chloro-4-cyclopropyl-5-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]phenol
CID 166072407
4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 171099563

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyclopropyl-5-[6-fluoro-13-(2-hydroxyethyl)-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]phenol;1,2-diethyl-4-fluoropyrrolidine?
The IUPAC name of 3-chloro-4-cyclopropyl-5-[6-fluoro-13-(2-hydroxyethyl)-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]phenol;1,2-diethyl-4-fluoropyrrolidine (CID 176974268) is 3-chloro-4-cyclopropyl-5-[6-fluoro-13-(2-hydroxyethyl)-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]phenol;1,2-diethyl-4-fluoropyrrolidine.
What is the SMILES notation for 3-chloro-4-cyclopropyl-5-[6-fluoro-13-(2-hydroxyethyl)-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]phenol;1,2-diethyl-4-fluoropyrrolidine?
The canonical SMILES for 3-chloro-4-cyclopropyl-5-[6-fluoro-13-(2-hydroxyethyl)-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]phenol;1,2-diethyl-4-fluoropyrrolidine is CCC1CC(F)CN1CC.COc1nc2c3c(nc(-c4cc(O)cc(Cl)c4C4CC4)c(F)c3n1)OCCN2CCO.
What is the InChIKey of 3-chloro-4-cyclopropyl-5-[6-fluoro-13-(2-hydroxyethyl)-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]phenol;1,2-diethyl-4-fluoropyrrolidine?
The InChIKey is ZCEHXZHHXKAKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O4.C8H16FN/c1-30-21-25-18-15-19(26-21)27(4-6-28)5-7-31-20(15)24-17(16(18)23)12-8-11(29)9-13(22)14(12)10-2-3-10;1-3-8-5-7(9)6-10(8)4-2/h8-10,28-29H,2-7H2,1H3;7-8H,3-6H2,1-2H3.
What are the key properties of 3-chloro-4-cyclopropyl-5-[6-fluoro-13-(2-hydroxyethyl)-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]phenol;1,2-diethyl-4-fluoropyrrolidine?
3-chloro-4-cyclopropyl-5-[6-fluoro-13-(2-hydroxyethyl)-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]phenol;1,2-diethyl-4-fluoropyrrolidine has a molecular weight of 592.09 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyclopropyl-5-[6-fluoro-13-(2-hydroxyethyl)-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]phenol;1,2-diethyl-4-fluoropyrrolidine is sourced from PubChem (CID 176974268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).