1-[N'-[8-(16-amino-6-fluoro-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(23),4(9),5,7,16,19,21-heptaen-13-yl)octyl]carbamimidoyl]-3-methylurea

C30H43FN8O3 — CID 156758589

IUPAC1-[N'-[8-(16-amino-6-fluoro-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(23),4(9),5,7,16,19,21-heptaen-13-yl)octyl]carbamimidoyl]-3-methylurea
SMILESCNC(=O)N/C(N)=N/CCCCCCCCN1CCCc2ccc(F)cc2COc2ccccc2C/N=C(\N)NC1=O
InChIInChI=1S/C30H43FN8O3/c1-34-29(40)37-27(32)35-16-8-4-2-3-5-9-17-39-18-10-12-22-14-15-25(31)19-24(22)21-42-26-13-7-6-11-23(26)20-36-28(33)38-30(39)41/h6-7,11,13-15,19H,2-5,8-10,12,16-18,20-21H2,1H3,(H3,33,36,38,41)(H4,32,34,35,37,40)
InChIKeyHSSVAGXAUDRAQA-UHFFFAOYSA-N
MW582.73 g/mol
LogP3.76
Rot. Bonds9

About 1-[N'-[8-(16-amino-6-fluoro-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(23),4(9),5,7,16,19,21-heptaen-13-yl)octyl]carbamimidoyl]-3-methylurea

1-[N'-[8-(16-amino-6-fluoro-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(23),4(9),5,7,16,19,21-heptaen-13-yl)octyl]carbamimidoyl]-3-methylurea (PubChem CID 156758589) has the molecular formula C30H43FN8O3 and a molecular weight of 582.73 g/mol. Its IUPAC name is 1-[N'-[8-(16-amino-6-fluoro-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(23),4(9),5,7,16,19,21-heptaen-13-yl)octyl]carbamimidoyl]-3-methylurea.

Molecular Properties

Compound Name1-[N'-[8-(16-amino-6-fluoro-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(23),4(9),5,7,16,19,21-heptaen-13-yl)octyl]carbamimidoyl]-3-methylurea
PubChem CID156758589
Molecular FormulaC30H43FN8O3
Molecular Weight582.73 g/mol
Exact Mass582.34
IUPAC Name1-[N'-[8-(16-amino-6-fluoro-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(23),4(9),5,7,16,19,21-heptaen-13-yl)octyl]carbamimidoyl]-3-methylurea
SMILESCNC(=O)N/C(N)=N/CCCCCCCCN1CCCc2ccc(F)cc2COc2ccccc2C/N=C(\N)NC1=O
InChIInChI=1S/C30H43FN8O3/c1-34-29(40)37-27(32)35-16-8-4-2-3-5-9-17-39-18-10-12-22-14-15-25(31)19-24(22)21-42-26-13-7-6-11-23(26)20-36-28(33)38-30(39)41/h6-7,11,13-15,19H,2-5,8-10,12,16-18,20-21H2,1H3,(H3,33,36,38,41)(H4,32,34,35,37,40)
InChIKeyHSSVAGXAUDRAQA-UHFFFAOYSA-N
XLogP3.76
TPSA159.46 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.73
LogP ≤ 53.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[N'-[8-(16-amino-6-fluoro-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(23),4(9),5,7,16,19,21-heptaen-13-yl)octyl]carbamimidoyl]-3-methylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[N'-[8-(16-amino-6-fluoro-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(23),4(9),5,7,16,19,21-heptaen-13-yl)octyl]carbamimidoyl]-3-methylurea?
The IUPAC name of 1-[N'-[8-(16-amino-6-fluoro-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(23),4(9),5,7,16,19,21-heptaen-13-yl)octyl]carbamimidoyl]-3-methylurea (CID 156758589) is 1-[N'-[8-(16-amino-6-fluoro-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(23),4(9),5,7,16,19,21-heptaen-13-yl)octyl]carbamimidoyl]-3-methylurea.
What is the SMILES notation for 1-[N'-[8-(16-amino-6-fluoro-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(23),4(9),5,7,16,19,21-heptaen-13-yl)octyl]carbamimidoyl]-3-methylurea?
The canonical SMILES for 1-[N'-[8-(16-amino-6-fluoro-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(23),4(9),5,7,16,19,21-heptaen-13-yl)octyl]carbamimidoyl]-3-methylurea is CNC(=O)N/C(N)=N/CCCCCCCCN1CCCc2ccc(F)cc2COc2ccccc2C/N=C(\N)NC1=O.
What is the InChIKey of 1-[N'-[8-(16-amino-6-fluoro-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(23),4(9),5,7,16,19,21-heptaen-13-yl)octyl]carbamimidoyl]-3-methylurea?
The InChIKey is HSSVAGXAUDRAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43FN8O3/c1-34-29(40)37-27(32)35-16-8-4-2-3-5-9-17-39-18-10-12-22-14-15-25(31)19-24(22)21-42-26-13-7-6-11-23(26)20-36-28(33)38-30(39)41/h6-7,11,13-15,19H,2-5,8-10,12,16-18,20-21H2,1H3,(H3,33,36,38,41)(H4,32,34,35,37,40).
What are the key properties of 1-[N'-[8-(16-amino-6-fluoro-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(23),4(9),5,7,16,19,21-heptaen-13-yl)octyl]carbamimidoyl]-3-methylurea?
1-[N'-[8-(16-amino-6-fluoro-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(23),4(9),5,7,16,19,21-heptaen-13-yl)octyl]carbamimidoyl]-3-methylurea has a molecular weight of 582.73 g/mol, XLogP of 3.76, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-[8-(16-amino-6-fluoro-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(23),4(9),5,7,16,19,21-heptaen-13-yl)octyl]carbamimidoyl]-3-methylurea is sourced from PubChem (CID 156758589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).