1-[(7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one

C22H17ClF2N4O3 — CID 146461338

IUPAC1-[(7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN2c3ncnc4c(F)c(-c5c(O)cccc5F)c(Cl)c(c34)OC[C@@H]2C1
InChIInChI=1S/C22H17ClF2N4O3/c1-2-14(31)28-6-7-29-11(8-28)9-32-21-17-20(26-10-27-22(17)29)19(25)16(18(21)23)15-12(24)4-3-5-13(15)30/h2-5,10-11,30H,1,6-9H2/t11-/m0/s1
InChIKeyRNIQSNPKACJDCB-NSHDSACASA-N
MW458.85 g/mol
LogP3.53
Rot. Bonds2

About 1-[(7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one

1-[(7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one (PubChem CID 146461338) has the molecular formula C22H17ClF2N4O3 and a molecular weight of 458.85 g/mol. Its IUPAC name is 1-[(7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one
PubChem CID146461338
Molecular FormulaC22H17ClF2N4O3
Molecular Weight458.85 g/mol
Exact Mass458.10
IUPAC Name1-[(7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN2c3ncnc4c(F)c(-c5c(O)cccc5F)c(Cl)c(c34)OC[C@@H]2C1
InChIInChI=1S/C22H17ClF2N4O3/c1-2-14(31)28-6-7-29-11(8-28)9-32-21-17-20(26-10-27-22(17)29)19(25)16(18(21)23)15-12(24)4-3-5-13(15)30/h2-5,10-11,30H,1,6-9H2/t11-/m0/s1
InChIKeyRNIQSNPKACJDCB-NSHDSACASA-N
XLogP3.53
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.85
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one?
The IUPAC name of 1-[(7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one (CID 146461338) is 1-[(7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one is C=CC(=O)N1CCN2c3ncnc4c(F)c(-c5c(O)cccc5F)c(Cl)c(c34)OC[C@@H]2C1.
What is the InChIKey of 1-[(7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one?
The InChIKey is RNIQSNPKACJDCB-NSHDSACASA-N. The full InChI is InChI=1S/C22H17ClF2N4O3/c1-2-14(31)28-6-7-29-11(8-28)9-32-21-17-20(26-10-27-22(17)29)19(25)16(18(21)23)15-12(24)4-3-5-13(15)30/h2-5,10-11,30H,1,6-9H2/t11-/m0/s1.
What are the key properties of 1-[(7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one?
1-[(7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one has a molecular weight of 458.85 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one is sourced from PubChem (CID 146461338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).