10-(5-fluoropyridine-3-carbonyl)-1-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-5,4'-2,3-dihydro-1H-naphthalene]-3,6,14-trione

C30H38FN5O4 — CID 162629893

IUPAC10-(5-fluoropyridine-3-carbonyl)-1-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-5,4'-2,3-dihydro-1H-naphthalene]-3,6,14-trione
SMILESCC(C)CCN1CC(=O)NC2(CCCc3ccccc32)C(=O)NCCN(C(=O)c2cncc(F)c2)CCCC1=O
InChIInChI=1S/C30H38FN5O4/c1-21(2)11-15-36-20-26(37)34-30(12-5-8-22-7-3-4-9-25(22)30)29(40)33-13-16-35(14-6-10-27(36)38)28(39)23-17-24(31)19-32-18-23/h3-4,7,9,17-19,21H,5-6,8,10-16,20H2,1-2H3,(H,33,40)(H,34,37)
InChIKeyQLMPMQNVOXECLO-UHFFFAOYSA-N
MW551.66 g/mol
LogP2.80
Rot. Bonds4

About 10-(5-fluoropyridine-3-carbonyl)-1-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-5,4'-2,3-dihydro-1H-naphthalene]-3,6,14-trione

10-(5-fluoropyridine-3-carbonyl)-1-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-5,4'-2,3-dihydro-1H-naphthalene]-3,6,14-trione (PubChem CID 162629893) has the molecular formula C30H38FN5O4 and a molecular weight of 551.66 g/mol. Its IUPAC name is 10-(5-fluoropyridine-3-carbonyl)-1-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-5,4'-2,3-dihydro-1H-naphthalene]-3,6,14-trione.

Molecular Properties

Compound Name10-(5-fluoropyridine-3-carbonyl)-1-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-5,4'-2,3-dihydro-1H-naphthalene]-3,6,14-trione
PubChem CID162629893
Molecular FormulaC30H38FN5O4
Molecular Weight551.66 g/mol
Exact Mass551.29
IUPAC Name10-(5-fluoropyridine-3-carbonyl)-1-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-5,4'-2,3-dihydro-1H-naphthalene]-3,6,14-trione
SMILESCC(C)CCN1CC(=O)NC2(CCCc3ccccc32)C(=O)NCCN(C(=O)c2cncc(F)c2)CCCC1=O
InChIInChI=1S/C30H38FN5O4/c1-21(2)11-15-36-20-26(37)34-30(12-5-8-22-7-3-4-9-25(22)30)29(40)33-13-16-35(14-6-10-27(36)38)28(39)23-17-24(31)19-32-18-23/h3-4,7,9,17-19,21H,5-6,8,10-16,20H2,1-2H3,(H,33,40)(H,34,37)
InChIKeyQLMPMQNVOXECLO-UHFFFAOYSA-N
XLogP2.80
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.66
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 10-(5-fluoropyridine-3-carbonyl)-1-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-5,4'-2,3-dihydro-1H-naphthalene]-3,6,14-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(5-fluoropyridine-3-carbonyl)-1-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-5,4'-2,3-dihydro-1H-naphthalene]-3,6,14-trione?
The IUPAC name of 10-(5-fluoropyridine-3-carbonyl)-1-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-5,4'-2,3-dihydro-1H-naphthalene]-3,6,14-trione (CID 162629893) is 10-(5-fluoropyridine-3-carbonyl)-1-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-5,4'-2,3-dihydro-1H-naphthalene]-3,6,14-trione.
What is the SMILES notation for 10-(5-fluoropyridine-3-carbonyl)-1-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-5,4'-2,3-dihydro-1H-naphthalene]-3,6,14-trione?
The canonical SMILES for 10-(5-fluoropyridine-3-carbonyl)-1-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-5,4'-2,3-dihydro-1H-naphthalene]-3,6,14-trione is CC(C)CCN1CC(=O)NC2(CCCc3ccccc32)C(=O)NCCN(C(=O)c2cncc(F)c2)CCCC1=O.
What is the InChIKey of 10-(5-fluoropyridine-3-carbonyl)-1-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-5,4'-2,3-dihydro-1H-naphthalene]-3,6,14-trione?
The InChIKey is QLMPMQNVOXECLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN5O4/c1-21(2)11-15-36-20-26(37)34-30(12-5-8-22-7-3-4-9-25(22)30)29(40)33-13-16-35(14-6-10-27(36)38)28(39)23-17-24(31)19-32-18-23/h3-4,7,9,17-19,21H,5-6,8,10-16,20H2,1-2H3,(H,33,40)(H,34,37).
What are the key properties of 10-(5-fluoropyridine-3-carbonyl)-1-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-5,4'-2,3-dihydro-1H-naphthalene]-3,6,14-trione?
10-(5-fluoropyridine-3-carbonyl)-1-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-5,4'-2,3-dihydro-1H-naphthalene]-3,6,14-trione has a molecular weight of 551.66 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(5-fluoropyridine-3-carbonyl)-1-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-5,4'-2,3-dihydro-1H-naphthalene]-3,6,14-trione is sourced from PubChem (CID 162629893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).