(4S,8S)-6-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one

C25H25ClN6O6 — CID 131944493

About (4S,8S)-6-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one

(4S,8S)-6-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one (PubChem CID 131944493) has the molecular formula C25H25ClN6O6 and a molecular weight of 540.96 g/mol. Its IUPAC name is (4S,8S)-6-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one.

Molecular Properties

• Compound Name: (4S,8S)-6-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
• PubChem CID: 131944493
• Molecular Formula: C25H25ClN6O6
• Molecular Weight: 540.96 g/mol
• Exact Mass: 540.15
• IUPAC Name: (4S,8S)-6-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
• SMILES: O=C1N[C@H]2CN(C(=O)Cc3cc4c(cc3Cl)OCCO4)C[C@@H]2OCc2cn(nn2)CCOc2cccnc21
• InChI: InChI=1S/C25H25ClN6O6/c26-17-10-21-20(36-6-7-37-21)8-15(17)9-23(33)31-12-18-22(13-31)38-14-16-11-32(30-29-16)4-5-35-19-2-1-3-27-24(19)25(34)28-18/h1-3,8,10-11,18,22H,4-7,9,12-14H2,(H,28,34)/t18-,22-/m0/s1
• InChIKey: WWBATGLFJNWGRU-AVRDEDQJSA-N
• XLogP: 1.26
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.96
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4S,8S)-6-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one?

The IUPAC name of (4S,8S)-6-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one (CID 131944493) is (4S,8S)-6-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one.

What is the SMILES notation for (4S,8S)-6-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one?

The canonical SMILES for (4S,8S)-6-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one is O=C1N[C@H]2CN(C(=O)Cc3cc4c(cc3Cl)OCCO4)C[C@@H]2OCc2cn(nn2)CCOc2cccnc21.

What is the InChIKey of (4S,8S)-6-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one?

The InChIKey is WWBATGLFJNWGRU-AVRDEDQJSA-N. The full InChI is InChI=1S/C25H25ClN6O6/c26-17-10-21-20(36-6-7-37-21)8-15(17)9-23(33)31-12-18-22(13-31)38-14-16-11-32(30-29-16)4-5-35-19-2-1-3-27-24(19)25(34)28-18/h1-3,8,10-11,18,22H,4-7,9,12-14H2,(H,28,34)/t18-,22-/m0/s1.

What are the key properties of (4S,8S)-6-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one?

(4S,8S)-6-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one has a molecular weight of 540.96 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,8S)-6-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one is sourced from PubChem (CID 131944493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).