3-(3-aminopropanoyl)-13-fluoro-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one

C29H30FN3O4 — CID 169414459

About 3-(3-aminopropanoyl)-13-fluoro-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one

3-(3-aminopropanoyl)-13-fluoro-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one (PubChem CID 169414459) has the molecular formula C29H30FN3O4 and a molecular weight of 503.57 g/mol. Its IUPAC name is 3-(3-aminopropanoyl)-13-fluoro-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one.

Molecular Properties

• Compound Name: 3-(3-aminopropanoyl)-13-fluoro-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one
• PubChem CID: 169414459
• Molecular Formula: C29H30FN3O4
• Molecular Weight: 503.57 g/mol
• Exact Mass: 503.22
• IUPAC Name: 3-(3-aminopropanoyl)-13-fluoro-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one
• SMILES: NCCC(=O)N1CCc2cc3ccc2C1c1cccc(c1)OCCCNC(=O)Cc1ccc(F)c(c1)O3
• InChI: InChI=1S/C29H30FN3O4/c30-25-8-5-19-15-26(25)37-23-6-7-24-20(17-23)10-13-33(28(35)9-11-31)29(24)21-3-1-4-22(18-21)36-14-2-12-32-27(34)16-19/h1,3-8,15,17-18,29H,2,9-14,16,31H2,(H,32,34)
• InChIKey: AAMLSSBUMFUITI-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 93.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.57
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropanoyl)-13-fluoro-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one?

The IUPAC name of 3-(3-aminopropanoyl)-13-fluoro-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one (CID 169414459) is 3-(3-aminopropanoyl)-13-fluoro-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one.

What is the SMILES notation for 3-(3-aminopropanoyl)-13-fluoro-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one?

The canonical SMILES for 3-(3-aminopropanoyl)-13-fluoro-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one is NCCC(=O)N1CCc2cc3ccc2C1c1cccc(c1)OCCCNC(=O)Cc1ccc(F)c(c1)O3.

What is the InChIKey of 3-(3-aminopropanoyl)-13-fluoro-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one?

The InChIKey is AAMLSSBUMFUITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O4/c30-25-8-5-19-15-26(25)37-23-6-7-24-20(17-23)10-13-33(28(35)9-11-31)29(24)21-3-1-4-22(18-21)36-14-2-12-32-27(34)16-19/h1,3-8,15,17-18,29H,2,9-14,16,31H2,(H,32,34).

What are the key properties of 3-(3-aminopropanoyl)-13-fluoro-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one?

3-(3-aminopropanoyl)-13-fluoro-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one has a molecular weight of 503.57 g/mol, XLogP of 3.88, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-aminopropanoyl)-13-fluoro-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one is sourced from PubChem (CID 169414459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).