22-fluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-14-propan-2-yl-3-oxa-4,13,16,18,23,25-hexazapentacyclo[14.6.2.12,5.010,15.020,24]pentacosa-1(22),2(25),4,10(15),11,13,18,20,23-nonaen-17-one

C29H31FN8O3 — CID 155448455

IUPAC22-fluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-14-propan-2-yl-3-oxa-4,13,16,18,23,25-hexazapentacyclo[14.6.2.12,5.010,15.020,24]pentacosa-1(22),2(25),4,10(15),11,13,18,20,23-nonaen-17-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2nc(no2)CCCCc2ccnc(C(C)C)c2-3)[C@@H](C)C1
InChIInChI=1S/C29H31FN8O3/c1-5-22(39)36-12-13-37(17(4)15-36)26-19-14-20(30)24-28-32-21(35-41-28)9-7-6-8-18-10-11-31-23(16(2)3)25(18)38(27(19)33-24)29(40)34-26/h5,10-11,14,16-17H,1,6-9,12-13,15H2,2-4H3/t17-/m0/s1
InChIKeyBKWSLFFRWNSIFD-KRWDZBQOSA-N
MW558.62 g/mol
LogP3.59
Rot. Bonds3

About 22-fluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-14-propan-2-yl-3-oxa-4,13,16,18,23,25-hexazapentacyclo[14.6.2.12,5.010,15.020,24]pentacosa-1(22),2(25),4,10(15),11,13,18,20,23-nonaen-17-one

22-fluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-14-propan-2-yl-3-oxa-4,13,16,18,23,25-hexazapentacyclo[14.6.2.12,5.010,15.020,24]pentacosa-1(22),2(25),4,10(15),11,13,18,20,23-nonaen-17-one (PubChem CID 155448455) has the molecular formula C29H31FN8O3 and a molecular weight of 558.62 g/mol. Its IUPAC name is 22-fluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-14-propan-2-yl-3-oxa-4,13,16,18,23,25-hexazapentacyclo[14.6.2.12,5.010,15.020,24]pentacosa-1(22),2(25),4,10(15),11,13,18,20,23-nonaen-17-one.

Molecular Properties

Compound Name22-fluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-14-propan-2-yl-3-oxa-4,13,16,18,23,25-hexazapentacyclo[14.6.2.12,5.010,15.020,24]pentacosa-1(22),2(25),4,10(15),11,13,18,20,23-nonaen-17-one
PubChem CID155448455
Molecular FormulaC29H31FN8O3
Molecular Weight558.62 g/mol
Exact Mass558.25
IUPAC Name22-fluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-14-propan-2-yl-3-oxa-4,13,16,18,23,25-hexazapentacyclo[14.6.2.12,5.010,15.020,24]pentacosa-1(22),2(25),4,10(15),11,13,18,20,23-nonaen-17-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2nc(no2)CCCCc2ccnc(C(C)C)c2-3)[C@@H](C)C1
InChIInChI=1S/C29H31FN8O3/c1-5-22(39)36-12-13-37(17(4)15-36)26-19-14-20(30)24-28-32-21(35-41-28)9-7-6-8-18-10-11-31-23(16(2)3)25(18)38(27(19)33-24)29(40)34-26/h5,10-11,14,16-17H,1,6-9,12-13,15H2,2-4H3/t17-/m0/s1
InChIKeyBKWSLFFRWNSIFD-KRWDZBQOSA-N
XLogP3.59
TPSA123.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.62
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 22-fluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-14-propan-2-yl-3-oxa-4,13,16,18,23,25-hexazapentacyclo[14.6.2.12,5.010,15.020,24]pentacosa-1(22),2(25),4,10(15),11,13,18,20,23-nonaen-17-one with MolForge

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Related Compounds

22-fluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-14-propan-2-yl-3,9-dioxa-4,13,16,18,23,25-hexazapentacyclo[14.6.2.12,5.010,15.020,24]pentacosa-1(22),2(25),4,10(15),11,13,18,20,23-nonaen-17-one
CID 164772812
3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-7-oxa-15,18,20,25-tetrazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosa-1(24),2,4,6(27),12(17),13,15,20,22,25-decaen-19-one
CID 165023201
17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[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 164773043
17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-25-oxo-3-propan-2-yl-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-12-carboxamide
CID 164773103
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
7-(6-amino-3-fluoro-2-pyridinyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
CID 170281903
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
6-fluoro-7-(6-fluoro-2-hydroxy-3-methylphenyl)-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 146235769
20-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-23-fluoro-15-propan-2-yl-4,5,6,14,17,19,24-heptazapentacyclo[15.6.2.02,6.011,16.021,25]pentacosa-1(23),2,4,11(16),12,14,19,21,24-nonaen-18-one
CID 164773141
3,24-difluoro-21-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-16-propan-2-yl-11-oxa-7,15,18,20,25-pentazapentacyclo[16.6.2.12,6.012,17.022,26]heptacosa-1(24),2,4,6(27),12(17),13,15,20,22,25-decaen-19-one
CID 164773317
bis(6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-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);methane
CID 158209799
6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 155344947

Frequently Asked Questions

What is the IUPAC name of 22-fluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-14-propan-2-yl-3-oxa-4,13,16,18,23,25-hexazapentacyclo[14.6.2.12,5.010,15.020,24]pentacosa-1(22),2(25),4,10(15),11,13,18,20,23-nonaen-17-one?
The IUPAC name of 22-fluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-14-propan-2-yl-3-oxa-4,13,16,18,23,25-hexazapentacyclo[14.6.2.12,5.010,15.020,24]pentacosa-1(22),2(25),4,10(15),11,13,18,20,23-nonaen-17-one (CID 155448455) is 22-fluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-14-propan-2-yl-3-oxa-4,13,16,18,23,25-hexazapentacyclo[14.6.2.12,5.010,15.020,24]pentacosa-1(22),2(25),4,10(15),11,13,18,20,23-nonaen-17-one.
What is the SMILES notation for 22-fluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-14-propan-2-yl-3-oxa-4,13,16,18,23,25-hexazapentacyclo[14.6.2.12,5.010,15.020,24]pentacosa-1(22),2(25),4,10(15),11,13,18,20,23-nonaen-17-one?
The canonical SMILES for 22-fluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-14-propan-2-yl-3-oxa-4,13,16,18,23,25-hexazapentacyclo[14.6.2.12,5.010,15.020,24]pentacosa-1(22),2(25),4,10(15),11,13,18,20,23-nonaen-17-one is C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2nc(no2)CCCCc2ccnc(C(C)C)c2-3)[C@@H](C)C1.
What is the InChIKey of 22-fluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-14-propan-2-yl-3-oxa-4,13,16,18,23,25-hexazapentacyclo[14.6.2.12,5.010,15.020,24]pentacosa-1(22),2(25),4,10(15),11,13,18,20,23-nonaen-17-one?
The InChIKey is BKWSLFFRWNSIFD-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H31FN8O3/c1-5-22(39)36-12-13-37(17(4)15-36)26-19-14-20(30)24-28-32-21(35-41-28)9-7-6-8-18-10-11-31-23(16(2)3)25(18)38(27(19)33-24)29(40)34-26/h5,10-11,14,16-17H,1,6-9,12-13,15H2,2-4H3/t17-/m0/s1.
What are the key properties of 22-fluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-14-propan-2-yl-3-oxa-4,13,16,18,23,25-hexazapentacyclo[14.6.2.12,5.010,15.020,24]pentacosa-1(22),2(25),4,10(15),11,13,18,20,23-nonaen-17-one?
22-fluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-14-propan-2-yl-3-oxa-4,13,16,18,23,25-hexazapentacyclo[14.6.2.12,5.010,15.020,24]pentacosa-1(22),2(25),4,10(15),11,13,18,20,23-nonaen-17-one has a molecular weight of 558.62 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 22-fluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-14-propan-2-yl-3-oxa-4,13,16,18,23,25-hexazapentacyclo[14.6.2.12,5.010,15.020,24]pentacosa-1(22),2(25),4,10(15),11,13,18,20,23-nonaen-17-one is sourced from PubChem (CID 155448455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).