(4S,8S)-6-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one

C27H30N6O6 — CID 131945318

About (4S,8S)-6-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one

(4S,8S)-6-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one (PubChem CID 131945318) has the molecular formula C27H30N6O6 and a molecular weight of 534.57 g/mol. Its IUPAC name is (4S,8S)-6-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one.

Molecular Properties

• Compound Name: (4S,8S)-6-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one
• PubChem CID: 131945318
• Molecular Formula: C27H30N6O6
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.22
• IUPAC Name: (4S,8S)-6-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one
• SMILES: COc1ccc2cc1OCCn1cc(nn1)CO[C@H]1CN(CC(=O)N3CCOc4ccccc43)C[C@@H]1NC2=O
• InChI: InChI=1S/C27H30N6O6/c1-36-23-7-6-18-12-24(23)38-10-8-32-13-19(29-30-32)17-39-25-15-31(14-20(25)28-27(18)35)16-26(34)33-9-11-37-22-5-3-2-4-21(22)33/h2-7,12-13,20,25H,8-11,14-17H2,1H3,(H,28,35)/t20-,25-/m0/s1
• InChIKey: ZJQNYDAEWXHFFM-CPJSRVTESA-N
• XLogP: 1.10
• TPSA: 120.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4S,8S)-6-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one?

The IUPAC name of (4S,8S)-6-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one (CID 131945318) is (4S,8S)-6-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one.

What is the SMILES notation for (4S,8S)-6-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one?

The canonical SMILES for (4S,8S)-6-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one is COc1ccc2cc1OCCn1cc(nn1)CO[C@H]1CN(CC(=O)N3CCOc4ccccc43)C[C@@H]1NC2=O.

What is the InChIKey of (4S,8S)-6-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one?

The InChIKey is ZJQNYDAEWXHFFM-CPJSRVTESA-N. The full InChI is InChI=1S/C27H30N6O6/c1-36-23-7-6-18-12-24(23)38-10-8-32-13-19(29-30-32)17-39-25-15-31(14-20(25)28-27(18)35)16-26(34)33-9-11-37-22-5-3-2-4-21(22)33/h2-7,12-13,20,25H,8-11,14-17H2,1H3,(H,28,35)/t20-,25-/m0/s1.

What are the key properties of (4S,8S)-6-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one?

(4S,8S)-6-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one has a molecular weight of 534.57 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,8S)-6-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one is sourced from PubChem (CID 131945318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).