19-fluoro-23-(4-methylpiperazine-1-carbonyl)-18-[3-(4-methylpiperazin-1-yl)propylamino]-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-5,12,22-trione

C37H37FN6O5 — CID 58745035

IUPAC19-fluoro-23-(4-methylpiperazine-1-carbonyl)-18-[3-(4-methylpiperazin-1-yl)propylamino]-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-5,12,22-trione
SMILESCN1CCN(CCCNc2c(F)cc3c(=O)c(C(=O)N4CCN(C)CC4)cn4c5cc6c(=O)c7ccccc7c(=O)c6cc5oc2c34)CC1
InChIInChI=1S/C37H37FN6O5/c1-40-10-14-42(15-11-40)9-5-8-39-31-28(38)18-26-32-36(31)49-30-20-25-24(33(45)22-6-3-4-7-23(22)34(25)46)19-29(30)44(32)21-27(35(26)47)37(48)43-16-12-41(2)13-17-43/h3-4,6-7,18-21,39H,5,8-17H2,1-2H3
InChIKeyPDOAMQQRKFRHBN-UHFFFAOYSA-N
MW664.74 g/mol
LogP3.24
Rot. Bonds6

About 19-fluoro-23-(4-methylpiperazine-1-carbonyl)-18-[3-(4-methylpiperazin-1-yl)propylamino]-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-5,12,22-trione

19-fluoro-23-(4-methylpiperazine-1-carbonyl)-18-[3-(4-methylpiperazin-1-yl)propylamino]-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-5,12,22-trione (PubChem CID 58745035) has the molecular formula C37H37FN6O5 and a molecular weight of 664.74 g/mol. Its IUPAC name is 19-fluoro-23-(4-methylpiperazine-1-carbonyl)-18-[3-(4-methylpiperazin-1-yl)propylamino]-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-5,12,22-trione.

Molecular Properties

Compound Name19-fluoro-23-(4-methylpiperazine-1-carbonyl)-18-[3-(4-methylpiperazin-1-yl)propylamino]-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-5,12,22-trione
PubChem CID58745035
Molecular FormulaC37H37FN6O5
Molecular Weight664.74 g/mol
Exact Mass664.28
IUPAC Name19-fluoro-23-(4-methylpiperazine-1-carbonyl)-18-[3-(4-methylpiperazin-1-yl)propylamino]-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-5,12,22-trione
SMILESCN1CCN(CCCNc2c(F)cc3c(=O)c(C(=O)N4CCN(C)CC4)cn4c5cc6c(=O)c7ccccc7c(=O)c6cc5oc2c34)CC1
InChIInChI=1S/C37H37FN6O5/c1-40-10-14-42(15-11-40)9-5-8-39-31-28(38)18-26-32-36(31)49-30-20-25-24(33(45)22-6-3-4-7-23(22)34(25)46)19-29(30)44(32)21-27(35(26)47)37(48)43-16-12-41(2)13-17-43/h3-4,6-7,18-21,39H,5,8-17H2,1-2H3
InChIKeyPDOAMQQRKFRHBN-UHFFFAOYSA-N
XLogP3.24
TPSA110.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.74
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 19-fluoro-23-(4-methylpiperazine-1-carbonyl)-18-[3-(4-methylpiperazin-1-yl)propylamino]-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-5,12,22-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-fluoro-23-(4-methylpiperazine-1-carbonyl)-18-[3-(4-methylpiperazin-1-yl)propylamino]-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-5,12,22-trione?
The IUPAC name of 19-fluoro-23-(4-methylpiperazine-1-carbonyl)-18-[3-(4-methylpiperazin-1-yl)propylamino]-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-5,12,22-trione (CID 58745035) is 19-fluoro-23-(4-methylpiperazine-1-carbonyl)-18-[3-(4-methylpiperazin-1-yl)propylamino]-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-5,12,22-trione.
What is the SMILES notation for 19-fluoro-23-(4-methylpiperazine-1-carbonyl)-18-[3-(4-methylpiperazin-1-yl)propylamino]-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-5,12,22-trione?
The canonical SMILES for 19-fluoro-23-(4-methylpiperazine-1-carbonyl)-18-[3-(4-methylpiperazin-1-yl)propylamino]-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-5,12,22-trione is CN1CCN(CCCNc2c(F)cc3c(=O)c(C(=O)N4CCN(C)CC4)cn4c5cc6c(=O)c7ccccc7c(=O)c6cc5oc2c34)CC1.
What is the InChIKey of 19-fluoro-23-(4-methylpiperazine-1-carbonyl)-18-[3-(4-methylpiperazin-1-yl)propylamino]-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-5,12,22-trione?
The InChIKey is PDOAMQQRKFRHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37FN6O5/c1-40-10-14-42(15-11-40)9-5-8-39-31-28(38)18-26-32-36(31)49-30-20-25-24(33(45)22-6-3-4-7-23(22)34(25)46)19-29(30)44(32)21-27(35(26)47)37(48)43-16-12-41(2)13-17-43/h3-4,6-7,18-21,39H,5,8-17H2,1-2H3.
What are the key properties of 19-fluoro-23-(4-methylpiperazine-1-carbonyl)-18-[3-(4-methylpiperazin-1-yl)propylamino]-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-5,12,22-trione?
19-fluoro-23-(4-methylpiperazine-1-carbonyl)-18-[3-(4-methylpiperazin-1-yl)propylamino]-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-5,12,22-trione has a molecular weight of 664.74 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 19-fluoro-23-(4-methylpiperazine-1-carbonyl)-18-[3-(4-methylpiperazin-1-yl)propylamino]-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-5,12,22-trione is sourced from PubChem (CID 58745035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).