8-[2-fluoro-6-(3-methoxybutyl)phenyl]-7-methyl-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one

C30H35FN4O4 — CID 163227214

IUPAC8-[2-fluoro-6-(3-methoxybutyl)phenyl]-7-methyl-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5c(F)cccc5CCC(C)OC)c(C)cc24)OCC3)C(C)C1
InChIInChI=1S/C30H35FN4O4/c1-6-24(36)33-12-13-34(19(3)17-33)29-22-16-18(2)25(28-27(22)35(14-15-39-28)30(37)32-29)26-21(8-7-9-23(26)31)11-10-20(4)38-5/h6-9,16,19-20H,1,10-15,17H2,2-5H3
InChIKeyUUDLSOAJPDPQBS-UHFFFAOYSA-N
MW534.63 g/mol
LogP4.09
Rot. Bonds7

About 8-[2-fluoro-6-(3-methoxybutyl)phenyl]-7-methyl-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one

8-[2-fluoro-6-(3-methoxybutyl)phenyl]-7-methyl-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one (PubChem CID 163227214) has the molecular formula C30H35FN4O4 and a molecular weight of 534.63 g/mol. Its IUPAC name is 8-[2-fluoro-6-(3-methoxybutyl)phenyl]-7-methyl-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one.

Molecular Properties

Compound Name8-[2-fluoro-6-(3-methoxybutyl)phenyl]-7-methyl-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
PubChem CID163227214
Molecular FormulaC30H35FN4O4
Molecular Weight534.63 g/mol
Exact Mass534.26
IUPAC Name8-[2-fluoro-6-(3-methoxybutyl)phenyl]-7-methyl-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5c(F)cccc5CCC(C)OC)c(C)cc24)OCC3)C(C)C1
InChIInChI=1S/C30H35FN4O4/c1-6-24(36)33-12-13-34(19(3)17-33)29-22-16-18(2)25(28-27(22)35(14-15-39-28)30(37)32-29)26-21(8-7-9-23(26)31)11-10-20(4)38-5/h6-9,16,19-20H,1,10-15,17H2,2-5H3
InChIKeyUUDLSOAJPDPQBS-UHFFFAOYSA-N
XLogP4.09
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.63
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-[2-fluoro-6-(3-methoxybutyl)phenyl]-7-methyl-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one with MolForge

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Related Compounds

11-chloro-10-fluoro-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-6H-isochromeno[4,3-h]quinazolin-3-one
CID 168823802
4-fluoro-17-(hydroxymethyl)-13-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-9,19-dioxa-14,16-diazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,13-heptaen-15-one
CID 156797497
7-chloro-8-(2,4-difluorophenyl)-12-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 163227077
1-(2,4-dimethyl-2-propan-2-yl-1H-pyridin-3-yl)-6-fluoro-7-[2-fluoro-6-(methoxymethyl)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 167241835
16,19-difluoro-8,11-dimethyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,8,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one
CID 164773393
7-(2,6-difluorophenyl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 167376826
6-fluoro-7-(2-fluoro-6-sulfanylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 155774806
7-(2-cyclopropyloxy-6-fluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 167241784
6-chloro-1-(2-ethyl-6-methylphenyl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146235804
17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,24,27-triazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one
CID 164957527
16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-7,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.12,6.012,17.021,25]heptacosa-2,4,6(27),12(17),13,15,18,20,22,25-decaen-24-one
CID 164772924
(12S)-12-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-8-(2,4-difluorophenyl)-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
CID 164980402

Frequently Asked Questions

What is the IUPAC name of 8-[2-fluoro-6-(3-methoxybutyl)phenyl]-7-methyl-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?
The IUPAC name of 8-[2-fluoro-6-(3-methoxybutyl)phenyl]-7-methyl-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one (CID 163227214) is 8-[2-fluoro-6-(3-methoxybutyl)phenyl]-7-methyl-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one.
What is the SMILES notation for 8-[2-fluoro-6-(3-methoxybutyl)phenyl]-7-methyl-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?
The canonical SMILES for 8-[2-fluoro-6-(3-methoxybutyl)phenyl]-7-methyl-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one is C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5c(F)cccc5CCC(C)OC)c(C)cc24)OCC3)C(C)C1.
What is the InChIKey of 8-[2-fluoro-6-(3-methoxybutyl)phenyl]-7-methyl-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?
The InChIKey is UUDLSOAJPDPQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O4/c1-6-24(36)33-12-13-34(19(3)17-33)29-22-16-18(2)25(28-27(22)35(14-15-39-28)30(37)32-29)26-21(8-7-9-23(26)31)11-10-20(4)38-5/h6-9,16,19-20H,1,10-15,17H2,2-5H3.
What are the key properties of 8-[2-fluoro-6-(3-methoxybutyl)phenyl]-7-methyl-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?
8-[2-fluoro-6-(3-methoxybutyl)phenyl]-7-methyl-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one has a molecular weight of 534.63 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-fluoro-6-(3-methoxybutyl)phenyl]-7-methyl-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one is sourced from PubChem (CID 163227214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).