14-[2-(ethylamino)ethylamino]-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-18-one

C28H27FN4O4 — CID 58745044

About 14-[2-(ethylamino)ethylamino]-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-18-one

14-[2-(ethylamino)ethylamino]-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-18-one (PubChem CID 58745044) has the molecular formula C28H27FN4O4 and a molecular weight of 502.55 g/mol. Its IUPAC name is 14-[2-(ethylamino)ethylamino]-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-18-one.

Molecular Properties

• Compound Name: 14-[2-(ethylamino)ethylamino]-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-18-one
• PubChem CID: 58745044
• Molecular Formula: C28H27FN4O4
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.20
• IUPAC Name: 14-[2-(ethylamino)ethylamino]-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-18-one
• SMILES: CCNCCNc1c(F)cc2c(=O)c(C(=O)N3CCOCC3)cn3c2c1Oc1ccc2ccccc2c1-3
• InChI: InChI=1S/C28H27FN4O4/c1-2-30-9-10-31-23-21(29)15-19-25-27(23)37-22-8-7-17-5-3-4-6-18(17)24(22)33(25)16-20(26(19)34)28(35)32-11-13-36-14-12-32/h3-8,15-16,30-31H,2,9-14H2,1H3
• InChIKey: DJPJHLTZWUVRGX-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[2-(ethylamino)ethylamino]-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-18-one?

The IUPAC name of 14-[2-(ethylamino)ethylamino]-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-18-one (CID 58745044) is 14-[2-(ethylamino)ethylamino]-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-18-one.

What is the SMILES notation for 14-[2-(ethylamino)ethylamino]-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-18-one?

The canonical SMILES for 14-[2-(ethylamino)ethylamino]-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-18-one is CCNCCNc1c(F)cc2c(=O)c(C(=O)N3CCOCC3)cn3c2c1Oc1ccc2ccccc2c1-3.

What is the InChIKey of 14-[2-(ethylamino)ethylamino]-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-18-one?

The InChIKey is DJPJHLTZWUVRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O4/c1-2-30-9-10-31-23-21(29)15-19-25-27(23)37-22-8-7-17-5-3-4-6-18(17)24(22)33(25)16-20(26(19)34)28(35)32-11-13-36-14-12-32/h3-8,15-16,30-31H,2,9-14H2,1H3.

What are the key properties of 14-[2-(ethylamino)ethylamino]-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-18-one?

14-[2-(ethylamino)ethylamino]-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-18-one has a molecular weight of 502.55 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[2-(ethylamino)ethylamino]-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-18-one is sourced from PubChem (CID 58745044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).