(12Z)-5-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione

C29H30FN9O3 — CID 146338500

IUPAC(12Z)-5-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
SMILESCN1CCN(c2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4c(n3)N(CCC/C=C/C5)C(=O)CO4)cc2F)CC1
InChIInChI=1S/C29H30FN9O3/c1-35-12-14-36(15-13-35)22-7-6-19(16-21(22)30)32-29-31-17-20-26(34-29)39-24-9-8-23-27(33-24)37(25(40)18-42-23)10-4-2-3-5-11-38(39)28(20)41/h3,5-9,16-17H,2,4,10-15,18H2,1H3,(H,31,32,34)/b5-3+
InChIKeyJLUGJXPQZGHLCI-HWKANZROSA-N
MW571.62 g/mol
LogP2.69
Rot. Bonds3

About (12Z)-5-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione

(12Z)-5-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione (PubChem CID 146338500) has the molecular formula C29H30FN9O3 and a molecular weight of 571.62 g/mol. Its IUPAC name is (12Z)-5-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione.

Molecular Properties

Compound Name(12Z)-5-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
PubChem CID146338500
Molecular FormulaC29H30FN9O3
Molecular Weight571.62 g/mol
Exact Mass571.25
IUPAC Name(12Z)-5-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
SMILESCN1CCN(c2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4c(n3)N(CCC/C=C/C5)C(=O)CO4)cc2F)CC1
InChIInChI=1S/C29H30FN9O3/c1-35-12-14-36(15-13-35)22-7-6-19(16-21(22)30)32-29-31-17-20-26(34-29)39-24-9-8-23-27(33-24)37(25(40)18-42-23)10-4-2-3-5-11-38(39)28(20)41/h3,5-9,16-17H,2,4,10-15,18H2,1H3,(H,31,32,34)/b5-3+
InChIKeyJLUGJXPQZGHLCI-HWKANZROSA-N
XLogP2.69
TPSA113.65 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.62
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (12Z)-5-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12Z)-5-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione?
The IUPAC name of (12Z)-5-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione (CID 146338500) is (12Z)-5-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione.
What is the SMILES notation for (12Z)-5-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione?
The canonical SMILES for (12Z)-5-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione is CN1CCN(c2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4c(n3)N(CCC/C=C/C5)C(=O)CO4)cc2F)CC1.
What is the InChIKey of (12Z)-5-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione?
The InChIKey is JLUGJXPQZGHLCI-HWKANZROSA-N. The full InChI is InChI=1S/C29H30FN9O3/c1-35-12-14-36(15-13-35)22-7-6-19(16-21(22)30)32-29-31-17-20-26(34-29)39-24-9-8-23-27(33-24)37(25(40)18-42-23)10-4-2-3-5-11-38(39)28(20)41/h3,5-9,16-17H,2,4,10-15,18H2,1H3,(H,31,32,34)/b5-3+.
What are the key properties of (12Z)-5-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione?
(12Z)-5-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione has a molecular weight of 571.62 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z)-5-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione is sourced from PubChem (CID 146338500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).