2H-benzotriazol-5-yl-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]methanone

C22H26N4O4 — CID 110070086

IUPAC2H-benzotriazol-5-yl-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]methanone
SMILESO=C(c1ccc2n[nH]nc2c1)N1CCCCc2ccccc2OC[C@@H](O)[C@@H](O)CC1
InChIInChI=1S/C22H26N4O4/c27-19-10-12-26(22(29)16-8-9-17-18(13-16)24-25-23-17)11-4-3-6-15-5-1-2-7-21(15)30-14-20(19)28/h1-2,5,7-9,13,19-20,27-28H,3-4,6,10-12,14H2,(H,23,24,25)/t19-,20+/m0/s1
InChIKeyZQTRBRLCIUFJCB-VQTJNVASSA-N
MW410.47 g/mol
LogP1.93
Rot. Bonds1

About 2H-benzotriazol-5-yl-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]methanone

2H-benzotriazol-5-yl-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]methanone (PubChem CID 110070086) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2H-benzotriazol-5-yl-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]methanone.

Molecular Properties

Compound Name2H-benzotriazol-5-yl-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]methanone
PubChem CID110070086
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name2H-benzotriazol-5-yl-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]methanone
SMILESO=C(c1ccc2n[nH]nc2c1)N1CCCCc2ccccc2OC[C@@H](O)[C@@H](O)CC1
InChIInChI=1S/C22H26N4O4/c27-19-10-12-26(22(29)16-8-9-17-18(13-16)24-25-23-17)11-4-3-6-15-5-1-2-7-21(15)30-14-20(19)28/h1-2,5,7-9,13,19-20,27-28H,3-4,6,10-12,14H2,(H,23,24,25)/t19-,20+/m0/s1
InChIKeyZQTRBRLCIUFJCB-VQTJNVASSA-N
XLogP1.93
TPSA111.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-5-yl-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]methanone?
The IUPAC name of 2H-benzotriazol-5-yl-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]methanone (CID 110070086) is 2H-benzotriazol-5-yl-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]methanone.
What is the SMILES notation for 2H-benzotriazol-5-yl-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]methanone?
The canonical SMILES for 2H-benzotriazol-5-yl-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]methanone is O=C(c1ccc2n[nH]nc2c1)N1CCCCc2ccccc2OC[C@@H](O)[C@@H](O)CC1.
What is the InChIKey of 2H-benzotriazol-5-yl-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]methanone?
The InChIKey is ZQTRBRLCIUFJCB-VQTJNVASSA-N. The full InChI is InChI=1S/C22H26N4O4/c27-19-10-12-26(22(29)16-8-9-17-18(13-16)24-25-23-17)11-4-3-6-15-5-1-2-7-21(15)30-14-20(19)28/h1-2,5,7-9,13,19-20,27-28H,3-4,6,10-12,14H2,(H,23,24,25)/t19-,20+/m0/s1.
What are the key properties of 2H-benzotriazol-5-yl-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]methanone?
2H-benzotriazol-5-yl-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]methanone has a molecular weight of 410.47 g/mol, XLogP of 1.93, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-5-yl-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]methanone is sourced from PubChem (CID 110070086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).