1-[(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(1-propan-2-ylcyclopropyl)amino]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one

C26H30ClFN4O3 — CID 168821107

IUPAC1-[(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(1-propan-2-ylcyclopropyl)amino]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN2Cc3c(NC4(C(C)C)CC4)nc(-c4c(O)cccc4F)c(Cl)c3OC[C@H]2C1
InChIInChI=1S/C26H30ClFN4O3/c1-4-20(34)32-11-10-31-13-17-24(35-14-16(31)12-32)22(27)23(21-18(28)6-5-7-19(21)33)29-25(17)30-26(8-9-26)15(2)3/h4-7,15-16,33H,1,8-14H2,2-3H3,(H,29,30)/t16-/m1/s1
InChIKeyZQKBYKWELUTJJK-MRXNPFEDSA-N
MW501.00 g/mol
LogP4.44
Rot. Bonds5

About 1-[(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(1-propan-2-ylcyclopropyl)amino]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one

1-[(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(1-propan-2-ylcyclopropyl)amino]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one (PubChem CID 168821107) has the molecular formula C26H30ClFN4O3 and a molecular weight of 501.00 g/mol. Its IUPAC name is 1-[(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(1-propan-2-ylcyclopropyl)amino]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(1-propan-2-ylcyclopropyl)amino]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one
PubChem CID168821107
Molecular FormulaC26H30ClFN4O3
Molecular Weight501.00 g/mol
Exact Mass500.20
IUPAC Name1-[(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(1-propan-2-ylcyclopropyl)amino]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN2Cc3c(NC4(C(C)C)CC4)nc(-c4c(O)cccc4F)c(Cl)c3OC[C@H]2C1
InChIInChI=1S/C26H30ClFN4O3/c1-4-20(34)32-11-10-31-13-17-24(35-14-16(31)12-32)22(27)23(21-18(28)6-5-7-19(21)33)29-25(17)30-26(8-9-26)15(2)3/h4-7,15-16,33H,1,8-14H2,2-3H3,(H,29,30)/t16-/m1/s1
InChIKeyZQKBYKWELUTJJK-MRXNPFEDSA-N
XLogP4.44
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.00
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(1-propan-2-ylcyclopropyl)amino]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one with MolForge

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Related Compounds

(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-N-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-4-sulfonamide
CID 168820374
(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-N-methyl-N-propan-2-yl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-4-carboxamide
CID 166869912
1-[(11R)-7-chloro-2,2-dideuterio-4-(2,2-dimethylpyrrolidin-1-yl)-6-(2-fluoro-6-hydroxyphenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one
CID 168820540
(11R)-4-(1-bicyclo[1.1.1]pentanylamino)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870538
1-[(8R)-12-chloro-13-(2-fluoro-6-hydroxyphenyl)-17-methyl-10-oxa-3,6,16,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),11,13,15-tetraen-6-yl]prop-2-en-1-one
CID 155684496
(11R)-7-chloro-4-(3,5-dimethyl-4-pyridinyl)-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 168820877
(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(5-methyl-5-azaspiro[2.4]heptan-4-yl)methoxy]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166869723
(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-1-propan-2-ylpyrazol-5-yl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870755
(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-4-pyridin-4-yl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 168821051
(7R)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-[2-methyl-4,6-di(propan-2-yl)pyrimidin-5-yl]-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
CID 164839945
(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 168820448
(11R)-7-chloro-4-[(3R)-3,4-dimethylpiperazin-1-yl]-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166869438

Frequently Asked Questions

What is the IUPAC name of 1-[(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(1-propan-2-ylcyclopropyl)amino]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one?
The IUPAC name of 1-[(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(1-propan-2-ylcyclopropyl)amino]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one (CID 168821107) is 1-[(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(1-propan-2-ylcyclopropyl)amino]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(1-propan-2-ylcyclopropyl)amino]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(1-propan-2-ylcyclopropyl)amino]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one is C=CC(=O)N1CCN2Cc3c(NC4(C(C)C)CC4)nc(-c4c(O)cccc4F)c(Cl)c3OC[C@H]2C1.
What is the InChIKey of 1-[(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(1-propan-2-ylcyclopropyl)amino]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one?
The InChIKey is ZQKBYKWELUTJJK-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H30ClFN4O3/c1-4-20(34)32-11-10-31-13-17-24(35-14-16(31)12-32)22(27)23(21-18(28)6-5-7-19(21)33)29-25(17)30-26(8-9-26)15(2)3/h4-7,15-16,33H,1,8-14H2,2-3H3,(H,29,30)/t16-/m1/s1.
What are the key properties of 1-[(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(1-propan-2-ylcyclopropyl)amino]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one?
1-[(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(1-propan-2-ylcyclopropyl)amino]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one has a molecular weight of 501.00 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(1-propan-2-ylcyclopropyl)amino]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one is sourced from PubChem (CID 168821107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).