3-tert-butyl-13,16-difluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2,4,6,9(14),10,12,15,17,19,22-decaen-21-one

C31H29F2N5O3 — CID 146254721

IUPAC3-tert-butyl-13,16-difluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2,4,6,9(14),10,12,15,17,19,22-decaen-21-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)c2c(F)cccc2oc2cccc(C(C)(C)C)c23)[C@@H](C)C1
InChIInChI=1S/C31H29F2N5O3/c1-6-24(39)36-13-14-37(17(2)16-36)28-18-15-21(33)26-25-20(32)10-8-11-22(25)41-23-12-7-9-19(31(3,4)5)27(23)38(29(18)34-26)30(40)35-28/h6-12,15,17H,1,13-14,16H2,2-5H3/t17-/m0/s1
InChIKeyXBELMWYVNFDZKA-KRWDZBQOSA-N
MW557.60 g/mol
LogP5.50
Rot. Bonds2

About 3-tert-butyl-13,16-difluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2,4,6,9(14),10,12,15,17,19,22-decaen-21-one

3-tert-butyl-13,16-difluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2,4,6,9(14),10,12,15,17,19,22-decaen-21-one (PubChem CID 146254721) has the molecular formula C31H29F2N5O3 and a molecular weight of 557.60 g/mol. Its IUPAC name is 3-tert-butyl-13,16-difluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2,4,6,9(14),10,12,15,17,19,22-decaen-21-one.

Molecular Properties

Compound Name3-tert-butyl-13,16-difluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2,4,6,9(14),10,12,15,17,19,22-decaen-21-one
PubChem CID146254721
Molecular FormulaC31H29F2N5O3
Molecular Weight557.60 g/mol
Exact Mass557.22
IUPAC Name3-tert-butyl-13,16-difluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2,4,6,9(14),10,12,15,17,19,22-decaen-21-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)c2c(F)cccc2oc2cccc(C(C)(C)C)c23)[C@@H](C)C1
InChIInChI=1S/C31H29F2N5O3/c1-6-24(39)36-13-14-37(17(2)16-36)28-18-15-21(33)26-25-20(32)10-8-11-22(25)41-23-12-7-9-19(31(3,4)5)27(23)38(29(18)34-26)30(40)35-28/h6-12,15,17H,1,13-14,16H2,2-5H3/t17-/m0/s1
InChIKeyXBELMWYVNFDZKA-KRWDZBQOSA-N
XLogP5.50
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.60
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-tert-butyl-13,16-difluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2,4,6,9(14),10,12,15,17,19,22-decaen-21-one with MolForge

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Related Compounds

13,16-difluoro-19-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-3-propan-2-yl-8-oxa-1,4,20,23-tetrazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2(7),3,5,9(14),10,12,15,17,19,22-decaen-21-one
CID 177168286
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
tert-butyl (3S)-4-[1-(2-tert-butylphenyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;1-(2-tert-butylphenyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 167658825
4-[[4-[[13,16-difluoro-19-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-21-oxo-3-propan-2-yl-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2,4,6,9(14),10,12,15,17,19,22-decaen-5-yl]methylcarbamoyl]cyclohexyl]methylamino]-N-(2,6-dioxopiperidin-3-yl)-5-fluoro-2-formyl-N-methylbenzamide
CID 167088633
1-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 175837634
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
7-chloro-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrido[2,3-d]pyrimidin-2-one;phosphane
CID 175942464
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
1-(4-tert-butylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146235968
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
1-(2-tert-butyl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
CID 170280562
6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[(2S)-4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 177116156

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-13,16-difluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2,4,6,9(14),10,12,15,17,19,22-decaen-21-one?
The IUPAC name of 3-tert-butyl-13,16-difluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2,4,6,9(14),10,12,15,17,19,22-decaen-21-one (CID 146254721) is 3-tert-butyl-13,16-difluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2,4,6,9(14),10,12,15,17,19,22-decaen-21-one.
What is the SMILES notation for 3-tert-butyl-13,16-difluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2,4,6,9(14),10,12,15,17,19,22-decaen-21-one?
The canonical SMILES for 3-tert-butyl-13,16-difluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2,4,6,9(14),10,12,15,17,19,22-decaen-21-one is C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)c2c(F)cccc2oc2cccc(C(C)(C)C)c23)[C@@H](C)C1.
What is the InChIKey of 3-tert-butyl-13,16-difluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2,4,6,9(14),10,12,15,17,19,22-decaen-21-one?
The InChIKey is XBELMWYVNFDZKA-KRWDZBQOSA-N. The full InChI is InChI=1S/C31H29F2N5O3/c1-6-24(39)36-13-14-37(17(2)16-36)28-18-15-21(33)26-25-20(32)10-8-11-22(25)41-23-12-7-9-19(31(3,4)5)27(23)38(29(18)34-26)30(40)35-28/h6-12,15,17H,1,13-14,16H2,2-5H3/t17-/m0/s1.
What are the key properties of 3-tert-butyl-13,16-difluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2,4,6,9(14),10,12,15,17,19,22-decaen-21-one?
3-tert-butyl-13,16-difluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2,4,6,9(14),10,12,15,17,19,22-decaen-21-one has a molecular weight of 557.60 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-13,16-difluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2,4,6,9(14),10,12,15,17,19,22-decaen-21-one is sourced from PubChem (CID 146254721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).