(3S)-N-[4-[(7R)-9-oxo-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-7-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C30H24N2O6 — CID 100609707

About (3S)-N-[4-[(7R)-9-oxo-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-7-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[4-[(7R)-9-oxo-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-7-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 100609707) has the molecular formula C30H24N2O6 and a molecular weight of 508.53 g/mol. Its IUPAC name is (3S)-N-[4-[(7R)-9-oxo-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-7-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[4-[(7R)-9-oxo-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-7-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 100609707
• Molecular Formula: C30H24N2O6
• Molecular Weight: 508.53 g/mol
• Exact Mass: 508.16
• IUPAC Name: (3S)-N-[4-[(7R)-9-oxo-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-7-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: O=C1C[C@H](c2ccc(NC(=O)[C@@H]3COc4ccccc4O3)cc2)c2cccn2-c2cc3c(cc21)OCCO3
• InChI: InChI=1S/C30H24N2O6/c33-24-14-20(22-4-3-11-32(22)23-16-28-27(15-21(23)24)35-12-13-36-28)18-7-9-19(10-8-18)31-30(34)29-17-37-25-5-1-2-6-26(25)38-29/h1-11,15-16,20,29H,12-14,17H2,(H,31,34)/t20-,29+/m1/s1
• InChIKey: CAVJDFOTLYTVKC-OLILMLBXSA-N
• XLogP: 4.75
• TPSA: 88.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.53
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-[(7R)-9-oxo-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-7-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (3S)-N-[4-[(7R)-9-oxo-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-7-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 100609707) is (3S)-N-[4-[(7R)-9-oxo-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-7-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for (3S)-N-[4-[(7R)-9-oxo-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-7-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for (3S)-N-[4-[(7R)-9-oxo-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-7-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C1C[C@H](c2ccc(NC(=O)[C@@H]3COc4ccccc4O3)cc2)c2cccn2-c2cc3c(cc21)OCCO3.

What is the InChIKey of (3S)-N-[4-[(7R)-9-oxo-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-7-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is CAVJDFOTLYTVKC-OLILMLBXSA-N. The full InChI is InChI=1S/C30H24N2O6/c33-24-14-20(22-4-3-11-32(22)23-16-28-27(15-21(23)24)35-12-13-36-28)18-7-9-19(10-8-18)31-30(34)29-17-37-25-5-1-2-6-26(25)38-29/h1-11,15-16,20,29H,12-14,17H2,(H,31,34)/t20-,29+/m1/s1.

What are the key properties of (3S)-N-[4-[(7R)-9-oxo-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-7-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

(3S)-N-[4-[(7R)-9-oxo-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-7-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 508.53 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[4-[(7R)-9-oxo-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-7-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 100609707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).