4-(10-fluoro-3-methyl-4,14,17,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaen-5-yl)morpholine

C22H18FN5O — CID 142489941

IUPAC4-(10-fluoro-3-methyl-4,14,17,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaen-5-yl)morpholine
SMILESCc1nc(N2CCOCC2)cc2c3cc(F)ccc3n3c4cnccc4nc3c12
InChIInChI=1S/C22H18FN5O/c1-13-21-16(11-20(25-13)27-6-8-29-9-7-27)15-10-14(23)2-3-18(15)28-19-12-24-5-4-17(19)26-22(21)28/h2-5,10-12H,6-9H2,1H3
InChIKeyDERUPTJZBNZCTE-UHFFFAOYSA-N
MW387.42 g/mol
LogP3.87
Rot. Bonds1

About 4-(10-fluoro-3-methyl-4,14,17,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaen-5-yl)morpholine

4-(10-fluoro-3-methyl-4,14,17,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaen-5-yl)morpholine (PubChem CID 142489941) has the molecular formula C22H18FN5O and a molecular weight of 387.42 g/mol. Its IUPAC name is 4-(10-fluoro-3-methyl-4,14,17,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaen-5-yl)morpholine.

Molecular Properties

Compound Name4-(10-fluoro-3-methyl-4,14,17,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaen-5-yl)morpholine
PubChem CID142489941
Molecular FormulaC22H18FN5O
Molecular Weight387.42 g/mol
Exact Mass387.15
IUPAC Name4-(10-fluoro-3-methyl-4,14,17,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaen-5-yl)morpholine
SMILESCc1nc(N2CCOCC2)cc2c3cc(F)ccc3n3c4cnccc4nc3c12
InChIInChI=1S/C22H18FN5O/c1-13-21-16(11-20(25-13)27-6-8-29-9-7-27)15-10-14(23)2-3-18(15)28-19-12-24-5-4-17(19)26-22(21)28/h2-5,10-12H,6-9H2,1H3
InChIKeyDERUPTJZBNZCTE-UHFFFAOYSA-N
XLogP3.87
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-(10-fluoro-3-methyl-4,14,17,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaen-5-yl)morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(10-fluoro-3-methyl-4,14,17,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaen-5-yl)morpholine?
The IUPAC name of 4-(10-fluoro-3-methyl-4,14,17,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaen-5-yl)morpholine (CID 142489941) is 4-(10-fluoro-3-methyl-4,14,17,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaen-5-yl)morpholine.
What is the SMILES notation for 4-(10-fluoro-3-methyl-4,14,17,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaen-5-yl)morpholine?
The canonical SMILES for 4-(10-fluoro-3-methyl-4,14,17,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaen-5-yl)morpholine is Cc1nc(N2CCOCC2)cc2c3cc(F)ccc3n3c4cnccc4nc3c12.
What is the InChIKey of 4-(10-fluoro-3-methyl-4,14,17,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaen-5-yl)morpholine?
The InChIKey is DERUPTJZBNZCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O/c1-13-21-16(11-20(25-13)27-6-8-29-9-7-27)15-10-14(23)2-3-18(15)28-19-12-24-5-4-17(19)26-22(21)28/h2-5,10-12H,6-9H2,1H3.
What are the key properties of 4-(10-fluoro-3-methyl-4,14,17,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaen-5-yl)morpholine?
4-(10-fluoro-3-methyl-4,14,17,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaen-5-yl)morpholine has a molecular weight of 387.42 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10-fluoro-3-methyl-4,14,17,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaen-5-yl)morpholine is sourced from PubChem (CID 142489941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).