(3R,4S,6R,8R,25S)-22-fluoro-9-methyl-14-(4-methylpiperazin-1-yl)-12-oxa-2,9,18,20,23-pentazapentacyclo[17.3.1.13,6.113,17.04,8]pentacosa-1(23),13,15,17(24),19,21-hexaene-25-carboxamide

C26H35FN8O2 — CID 45278583

IUPAC(3R,4S,6R,8R,25S)-22-fluoro-9-methyl-14-(4-methylpiperazin-1-yl)-12-oxa-2,9,18,20,23-pentazapentacyclo[17.3.1.13,6.113,17.04,8]pentacosa-1(23),13,15,17(24),19,21-hexaene-25-carboxamide
SMILESCN1CCN(c2ccc3cc2OCCN(C)[C@@H]2C[C@H]4C[C@H]2[C@@H](Nc2nc(ncc2F)N3)[C@H]4C(N)=O)CC1
InChIInChI=1S/C26H35FN8O2/c1-33-5-7-35(8-6-33)19-4-3-16-13-21(19)37-10-9-34(2)20-12-15-11-17(20)23(22(15)24(28)36)31-25-18(27)14-29-26(30-16)32-25/h3-4,13-15,17,20,22-23H,5-12H2,1-2H3,(H2,28,36)(H2,29,30,31,32)/t15-,17-,20-,22+,23-/m1/s1
InChIKeyDVPOKUNAACPFOI-PLFLBHOFSA-N
MW510.62 g/mol
LogP1.73
Rot. Bonds2

About (3R,4S,6R,8R,25S)-22-fluoro-9-methyl-14-(4-methylpiperazin-1-yl)-12-oxa-2,9,18,20,23-pentazapentacyclo[17.3.1.13,6.113,17.04,8]pentacosa-1(23),13,15,17(24),19,21-hexaene-25-carboxamide

(3R,4S,6R,8R,25S)-22-fluoro-9-methyl-14-(4-methylpiperazin-1-yl)-12-oxa-2,9,18,20,23-pentazapentacyclo[17.3.1.13,6.113,17.04,8]pentacosa-1(23),13,15,17(24),19,21-hexaene-25-carboxamide (PubChem CID 45278583) has the molecular formula C26H35FN8O2 and a molecular weight of 510.62 g/mol. Its IUPAC name is (3R,4S,6R,8R,25S)-22-fluoro-9-methyl-14-(4-methylpiperazin-1-yl)-12-oxa-2,9,18,20,23-pentazapentacyclo[17.3.1.13,6.113,17.04,8]pentacosa-1(23),13,15,17(24),19,21-hexaene-25-carboxamide.

Molecular Properties

Compound Name(3R,4S,6R,8R,25S)-22-fluoro-9-methyl-14-(4-methylpiperazin-1-yl)-12-oxa-2,9,18,20,23-pentazapentacyclo[17.3.1.13,6.113,17.04,8]pentacosa-1(23),13,15,17(24),19,21-hexaene-25-carboxamide
PubChem CID45278583
Molecular FormulaC26H35FN8O2
Molecular Weight510.62 g/mol
Exact Mass510.29
IUPAC Name(3R,4S,6R,8R,25S)-22-fluoro-9-methyl-14-(4-methylpiperazin-1-yl)-12-oxa-2,9,18,20,23-pentazapentacyclo[17.3.1.13,6.113,17.04,8]pentacosa-1(23),13,15,17(24),19,21-hexaene-25-carboxamide
SMILESCN1CCN(c2ccc3cc2OCCN(C)[C@@H]2C[C@H]4C[C@H]2[C@@H](Nc2nc(ncc2F)N3)[C@H]4C(N)=O)CC1
InChIInChI=1S/C26H35FN8O2/c1-33-5-7-35(8-6-33)19-4-3-16-13-21(19)37-10-9-34(2)20-12-15-11-17(20)23(22(15)24(28)36)31-25-18(27)14-29-26(30-16)32-25/h3-4,13-15,17,20,22-23H,5-12H2,1-2H3,(H2,28,36)(H2,29,30,31,32)/t15-,17-,20-,22+,23-/m1/s1
InChIKeyDVPOKUNAACPFOI-PLFLBHOFSA-N
XLogP1.73
TPSA111.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3R,4S,6R,8R,25S)-22-fluoro-9-methyl-14-(4-methylpiperazin-1-yl)-12-oxa-2,9,18,20,23-pentazapentacyclo[17.3.1.13,6.113,17.04,8]pentacosa-1(23),13,15,17(24),19,21-hexaene-25-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R,8R,25S)-22-fluoro-9-methyl-14-(4-methylpiperazin-1-yl)-12-oxa-2,9,18,20,23-pentazapentacyclo[17.3.1.13,6.113,17.04,8]pentacosa-1(23),13,15,17(24),19,21-hexaene-25-carboxamide?
The IUPAC name of (3R,4S,6R,8R,25S)-22-fluoro-9-methyl-14-(4-methylpiperazin-1-yl)-12-oxa-2,9,18,20,23-pentazapentacyclo[17.3.1.13,6.113,17.04,8]pentacosa-1(23),13,15,17(24),19,21-hexaene-25-carboxamide (CID 45278583) is (3R,4S,6R,8R,25S)-22-fluoro-9-methyl-14-(4-methylpiperazin-1-yl)-12-oxa-2,9,18,20,23-pentazapentacyclo[17.3.1.13,6.113,17.04,8]pentacosa-1(23),13,15,17(24),19,21-hexaene-25-carboxamide.
What is the SMILES notation for (3R,4S,6R,8R,25S)-22-fluoro-9-methyl-14-(4-methylpiperazin-1-yl)-12-oxa-2,9,18,20,23-pentazapentacyclo[17.3.1.13,6.113,17.04,8]pentacosa-1(23),13,15,17(24),19,21-hexaene-25-carboxamide?
The canonical SMILES for (3R,4S,6R,8R,25S)-22-fluoro-9-methyl-14-(4-methylpiperazin-1-yl)-12-oxa-2,9,18,20,23-pentazapentacyclo[17.3.1.13,6.113,17.04,8]pentacosa-1(23),13,15,17(24),19,21-hexaene-25-carboxamide is CN1CCN(c2ccc3cc2OCCN(C)[C@@H]2C[C@H]4C[C@H]2[C@@H](Nc2nc(ncc2F)N3)[C@H]4C(N)=O)CC1.
What is the InChIKey of (3R,4S,6R,8R,25S)-22-fluoro-9-methyl-14-(4-methylpiperazin-1-yl)-12-oxa-2,9,18,20,23-pentazapentacyclo[17.3.1.13,6.113,17.04,8]pentacosa-1(23),13,15,17(24),19,21-hexaene-25-carboxamide?
The InChIKey is DVPOKUNAACPFOI-PLFLBHOFSA-N. The full InChI is InChI=1S/C26H35FN8O2/c1-33-5-7-35(8-6-33)19-4-3-16-13-21(19)37-10-9-34(2)20-12-15-11-17(20)23(22(15)24(28)36)31-25-18(27)14-29-26(30-16)32-25/h3-4,13-15,17,20,22-23H,5-12H2,1-2H3,(H2,28,36)(H2,29,30,31,32)/t15-,17-,20-,22+,23-/m1/s1.
What are the key properties of (3R,4S,6R,8R,25S)-22-fluoro-9-methyl-14-(4-methylpiperazin-1-yl)-12-oxa-2,9,18,20,23-pentazapentacyclo[17.3.1.13,6.113,17.04,8]pentacosa-1(23),13,15,17(24),19,21-hexaene-25-carboxamide?
(3R,4S,6R,8R,25S)-22-fluoro-9-methyl-14-(4-methylpiperazin-1-yl)-12-oxa-2,9,18,20,23-pentazapentacyclo[17.3.1.13,6.113,17.04,8]pentacosa-1(23),13,15,17(24),19,21-hexaene-25-carboxamide has a molecular weight of 510.62 g/mol, XLogP of 1.73, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R,8R,25S)-22-fluoro-9-methyl-14-(4-methylpiperazin-1-yl)-12-oxa-2,9,18,20,23-pentazapentacyclo[17.3.1.13,6.113,17.04,8]pentacosa-1(23),13,15,17(24),19,21-hexaene-25-carboxamide is sourced from PubChem (CID 45278583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).