(7R)-11-chloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-12-(2-fluorophenyl)-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

C28H30ClFN6O3 — CID 155260985

IUPAC(7R)-11-chloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-12-(2-fluorophenyl)-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
SMILESC=CC(=O)N1CCN2c3nc(=O)n(C[C@@H]4CCCN4CC)c4nc(-c5ccccc5F)c(Cl)c(c34)OC[C@H]2C1
InChIInChI=1S/C28H30ClFN6O3/c1-3-21(37)34-12-13-35-18(14-34)16-39-25-22-26(31-24(23(25)29)19-9-5-6-10-20(19)30)36(28(38)32-27(22)35)15-17-8-7-11-33(17)4-2/h3,5-6,9-10,17-18H,1,4,7-8,11-16H2,2H3/t17-,18+/m0/s1
InChIKeyWMHSRHXNXNGSTC-ZWKOTPCHSA-N
MW553.04 g/mol
LogP3.33
Rot. Bonds5

About (7R)-11-chloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-12-(2-fluorophenyl)-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

(7R)-11-chloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-12-(2-fluorophenyl)-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 (PubChem CID 155260985) has the molecular formula C28H30ClFN6O3 and a molecular weight of 553.04 g/mol. Its IUPAC name is (7R)-11-chloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-12-(2-fluorophenyl)-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.

Molecular Properties

Compound Name(7R)-11-chloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-12-(2-fluorophenyl)-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
PubChem CID155260985
Molecular FormulaC28H30ClFN6O3
Molecular Weight553.04 g/mol
Exact Mass552.21
IUPAC Name(7R)-11-chloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-12-(2-fluorophenyl)-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
SMILESC=CC(=O)N1CCN2c3nc(=O)n(C[C@@H]4CCCN4CC)c4nc(-c5ccccc5F)c(Cl)c(c34)OC[C@H]2C1
InChIInChI=1S/C28H30ClFN6O3/c1-3-21(37)34-12-13-35-18(14-34)16-39-25-22-26(31-24(23(25)29)19-9-5-6-10-20(19)30)36(28(38)32-27(22)35)15-17-8-7-11-33(17)4-2/h3,5-6,9-10,17-18H,1,4,7-8,11-16H2,2H3/t17-,18+/m0/s1
InChIKeyWMHSRHXNXNGSTC-ZWKOTPCHSA-N
XLogP3.33
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.04
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (7R)-11-chloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-12-(2-fluorophenyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-11-chloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-12-(2-fluorophenyl)-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?
The IUPAC name of (7R)-11-chloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-12-(2-fluorophenyl)-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 155260985) is (7R)-11-chloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-12-(2-fluorophenyl)-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.
What is the SMILES notation for (7R)-11-chloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-12-(2-fluorophenyl)-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?
The canonical SMILES for (7R)-11-chloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-12-(2-fluorophenyl)-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 is C=CC(=O)N1CCN2c3nc(=O)n(C[C@@H]4CCCN4CC)c4nc(-c5ccccc5F)c(Cl)c(c34)OC[C@H]2C1.
What is the InChIKey of (7R)-11-chloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-12-(2-fluorophenyl)-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?
The InChIKey is WMHSRHXNXNGSTC-ZWKOTPCHSA-N. The full InChI is InChI=1S/C28H30ClFN6O3/c1-3-21(37)34-12-13-35-18(14-34)16-39-25-22-26(31-24(23(25)29)19-9-5-6-10-20(19)30)36(28(38)32-27(22)35)15-17-8-7-11-33(17)4-2/h3,5-6,9-10,17-18H,1,4,7-8,11-16H2,2H3/t17-,18+/m0/s1.
What are the key properties of (7R)-11-chloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-12-(2-fluorophenyl)-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?
(7R)-11-chloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-12-(2-fluorophenyl)-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 has a molecular weight of 553.04 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-11-chloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-12-(2-fluorophenyl)-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 is sourced from PubChem (CID 155260985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).