[4-[(16E)-3-fluoro-14,20-dioxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]piperazin-1-yl]-morpholin-4-ylmethanone

C30H34FN7O4 — CID 25154641

About [4-[(16E)-3-fluoro-14,20-dioxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]piperazin-1-yl]-morpholin-4-ylmethanone

[4-[(16E)-3-fluoro-14,20-dioxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]piperazin-1-yl]-morpholin-4-ylmethanone (PubChem CID 25154641) has the molecular formula C30H34FN7O4 and a molecular weight of 575.65 g/mol. Its IUPAC name is [4-[(16E)-3-fluoro-14,20-dioxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]piperazin-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [4-[(16E)-3-fluoro-14,20-dioxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]piperazin-1-yl]-morpholin-4-ylmethanone
• PubChem CID: 25154641
• Molecular Formula: C30H34FN7O4
• Molecular Weight: 575.65 g/mol
• Exact Mass: 575.27
• IUPAC Name: [4-[(16E)-3-fluoro-14,20-dioxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]piperazin-1-yl]-morpholin-4-ylmethanone
• SMILES: O=C(N1CCOCC1)N1CCN(c2ccc3cc2COC/C=C/CCOc2cc(ccn2)-c2nc(ncc2F)N3)CC1
• InChI: InChI=1S/C30H34FN7O4/c31-25-20-33-29-34-24-4-5-26(36-8-10-37(11-9-36)30(39)38-12-16-40-17-13-38)23(18-24)21-41-14-2-1-3-15-42-27-19-22(6-7-32-27)28(25)35-29/h1-2,4-7,18-20H,3,8-17,21H2,(H,33,34,35)/b2-1+
• InChIKey: KLKOIWLDXPEQOR-OWOJBTEDSA-N
• XLogP: 3.85
• TPSA: 105.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.65
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(16E)-3-fluoro-14,20-dioxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]piperazin-1-yl]-morpholin-4-ylmethanone?

The IUPAC name of [4-[(16E)-3-fluoro-14,20-dioxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]piperazin-1-yl]-morpholin-4-ylmethanone (CID 25154641) is [4-[(16E)-3-fluoro-14,20-dioxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]piperazin-1-yl]-morpholin-4-ylmethanone.

What is the SMILES notation for [4-[(16E)-3-fluoro-14,20-dioxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]piperazin-1-yl]-morpholin-4-ylmethanone?

The canonical SMILES for [4-[(16E)-3-fluoro-14,20-dioxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]piperazin-1-yl]-morpholin-4-ylmethanone is O=C(N1CCOCC1)N1CCN(c2ccc3cc2COC/C=C/CCOc2cc(ccn2)-c2nc(ncc2F)N3)CC1.

What is the InChIKey of [4-[(16E)-3-fluoro-14,20-dioxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]piperazin-1-yl]-morpholin-4-ylmethanone?

The InChIKey is KLKOIWLDXPEQOR-OWOJBTEDSA-N. The full InChI is InChI=1S/C30H34FN7O4/c31-25-20-33-29-34-24-4-5-26(36-8-10-37(11-9-36)30(39)38-12-16-40-17-13-38)23(18-24)21-41-14-2-1-3-15-42-27-19-22(6-7-32-27)28(25)35-29/h1-2,4-7,18-20H,3,8-17,21H2,(H,33,34,35)/b2-1+.

What are the key properties of [4-[(16E)-3-fluoro-14,20-dioxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]piperazin-1-yl]-morpholin-4-ylmethanone?

[4-[(16E)-3-fluoro-14,20-dioxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]piperazin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 575.65 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(16E)-3-fluoro-14,20-dioxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]piperazin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 25154641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).