(2S)-2-cyclopropyl-2-[[2-(8-fluoroquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide

C23H21FN6O2 — CID 126700990

IUPAC(2S)-2-cyclopropyl-2-[[2-(8-fluoroquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide
SMILESNC(=O)[C@@H](Nc1cc2c3c(c1)nc(-c1cc(F)c4nccnc4c1)n3CCCO2)C1CC1
InChIInChI=1S/C23H21FN6O2/c24-15-8-13(9-16-20(15)27-5-4-26-16)23-29-17-10-14(28-19(22(25)31)12-2-3-12)11-18-21(17)30(23)6-1-7-32-18/h4-5,8-12,19,28H,1-3,6-7H2,(H2,25,31)/t19-/m0/s1
InChIKeyKPZKWPHUKCOQPN-IBGZPJMESA-N
MW432.46 g/mol
LogP3.24
Rot. Bonds5

About (2S)-2-cyclopropyl-2-[[2-(8-fluoroquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide

(2S)-2-cyclopropyl-2-[[2-(8-fluoroquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide (PubChem CID 126700990) has the molecular formula C23H21FN6O2 and a molecular weight of 432.46 g/mol. Its IUPAC name is (2S)-2-cyclopropyl-2-[[2-(8-fluoroquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide.

Molecular Properties

Compound Name(2S)-2-cyclopropyl-2-[[2-(8-fluoroquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide
PubChem CID126700990
Molecular FormulaC23H21FN6O2
Molecular Weight432.46 g/mol
Exact Mass432.17
IUPAC Name(2S)-2-cyclopropyl-2-[[2-(8-fluoroquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide
SMILESNC(=O)[C@@H](Nc1cc2c3c(c1)nc(-c1cc(F)c4nccnc4c1)n3CCCO2)C1CC1
InChIInChI=1S/C23H21FN6O2/c24-15-8-13(9-16-20(15)27-5-4-26-16)23-29-17-10-14(28-19(22(25)31)12-2-3-12)11-18-21(17)30(23)6-1-7-32-18/h4-5,8-12,19,28H,1-3,6-7H2,(H2,25,31)/t19-/m0/s1
InChIKeyKPZKWPHUKCOQPN-IBGZPJMESA-N
XLogP3.24
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclopropyl-2-[[2-(8-fluoroquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide?
The IUPAC name of (2S)-2-cyclopropyl-2-[[2-(8-fluoroquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide (CID 126700990) is (2S)-2-cyclopropyl-2-[[2-(8-fluoroquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide.
What is the SMILES notation for (2S)-2-cyclopropyl-2-[[2-(8-fluoroquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide?
The canonical SMILES for (2S)-2-cyclopropyl-2-[[2-(8-fluoroquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide is NC(=O)[C@@H](Nc1cc2c3c(c1)nc(-c1cc(F)c4nccnc4c1)n3CCCO2)C1CC1.
What is the InChIKey of (2S)-2-cyclopropyl-2-[[2-(8-fluoroquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide?
The InChIKey is KPZKWPHUKCOQPN-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21FN6O2/c24-15-8-13(9-16-20(15)27-5-4-26-16)23-29-17-10-14(28-19(22(25)31)12-2-3-12)11-18-21(17)30(23)6-1-7-32-18/h4-5,8-12,19,28H,1-3,6-7H2,(H2,25,31)/t19-/m0/s1.
What are the key properties of (2S)-2-cyclopropyl-2-[[2-(8-fluoroquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide?
(2S)-2-cyclopropyl-2-[[2-(8-fluoroquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide has a molecular weight of 432.46 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclopropyl-2-[[2-(8-fluoroquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide is sourced from PubChem (CID 126700990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).