(2S)-2-[[2-(2-amino-7-chloro-1,3-benzoxazol-5-yl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide

C22H21ClN6O3 — CID 175080071

IUPAC(2S)-2-[[2-(2-amino-7-chloro-1,3-benzoxazol-5-yl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide
SMILESNC(=O)[C@@H](Nc1cc2c3c(c(-c4cc(Cl)c5oc(N)nc5c4)[nH]c3c1)NCCO2)C1CC1
InChIInChI=1S/C22H21ClN6O3/c23-12-5-10(6-14-20(12)32-22(25)29-14)17-19-16-13(28-17)7-11(8-15(16)31-4-3-26-19)27-18(21(24)30)9-1-2-9/h5-9,18,26-28H,1-4H2,(H2,24,30)(H2,25,29)/t18-/m0/s1
InChIKeyZVDMSXBIJBPJJH-SFHVURJKSA-N
MW452.90 g/mol
LogP3.69
Rot. Bonds5

About (2S)-2-[[2-(2-amino-7-chloro-1,3-benzoxazol-5-yl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide

(2S)-2-[[2-(2-amino-7-chloro-1,3-benzoxazol-5-yl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide (PubChem CID 175080071) has the molecular formula C22H21ClN6O3 and a molecular weight of 452.90 g/mol. Its IUPAC name is (2S)-2-[[2-(2-amino-7-chloro-1,3-benzoxazol-5-yl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-amino-7-chloro-1,3-benzoxazol-5-yl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide
PubChem CID175080071
Molecular FormulaC22H21ClN6O3
Molecular Weight452.90 g/mol
Exact Mass452.14
IUPAC Name(2S)-2-[[2-(2-amino-7-chloro-1,3-benzoxazol-5-yl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide
SMILESNC(=O)[C@@H](Nc1cc2c3c(c(-c4cc(Cl)c5oc(N)nc5c4)[nH]c3c1)NCCO2)C1CC1
InChIInChI=1S/C22H21ClN6O3/c23-12-5-10(6-14-20(12)32-22(25)29-14)17-19-16-13(28-17)7-11(8-15(16)31-4-3-26-19)27-18(21(24)30)9-1-2-9/h5-9,18,26-28H,1-4H2,(H2,24,30)(H2,25,29)/t18-/m0/s1
InChIKeyZVDMSXBIJBPJJH-SFHVURJKSA-N
XLogP3.69
TPSA144.22 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 53.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2-(2-amino-7-chloro-1,3-benzoxazol-5-yl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-amino-7-chloro-1,3-benzoxazol-5-yl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide?
The IUPAC name of (2S)-2-[[2-(2-amino-7-chloro-1,3-benzoxazol-5-yl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide (CID 175080071) is (2S)-2-[[2-(2-amino-7-chloro-1,3-benzoxazol-5-yl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide.
What is the SMILES notation for (2S)-2-[[2-(2-amino-7-chloro-1,3-benzoxazol-5-yl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide?
The canonical SMILES for (2S)-2-[[2-(2-amino-7-chloro-1,3-benzoxazol-5-yl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide is NC(=O)[C@@H](Nc1cc2c3c(c(-c4cc(Cl)c5oc(N)nc5c4)[nH]c3c1)NCCO2)C1CC1.
What is the InChIKey of (2S)-2-[[2-(2-amino-7-chloro-1,3-benzoxazol-5-yl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide?
The InChIKey is ZVDMSXBIJBPJJH-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21ClN6O3/c23-12-5-10(6-14-20(12)32-22(25)29-14)17-19-16-13(28-17)7-11(8-15(16)31-4-3-26-19)27-18(21(24)30)9-1-2-9/h5-9,18,26-28H,1-4H2,(H2,24,30)(H2,25,29)/t18-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-amino-7-chloro-1,3-benzoxazol-5-yl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide?
(2S)-2-[[2-(2-amino-7-chloro-1,3-benzoxazol-5-yl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide has a molecular weight of 452.90 g/mol, XLogP of 3.69, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-amino-7-chloro-1,3-benzoxazol-5-yl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide is sourced from PubChem (CID 175080071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).