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

C22H22FN5O3 — CID 126701267

IUPAC4-[6-[[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]amino]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-2-fluorobenzamide
SMILESNC(=O)c1ccc(-c2nc3cc(N[C@H](C(N)=O)C4CC4)cc4c3n2CCCO4)cc1F
InChIInChI=1S/C22H22FN5O3/c23-15-8-12(4-5-14(15)20(24)29)22-27-16-9-13(26-18(21(25)30)11-2-3-11)10-17-19(16)28(22)6-1-7-31-17/h4-5,8-11,18,26H,1-3,6-7H2,(H2,24,29)(H2,25,30)/t18-/m0/s1
InChIKeyHWILHQBOXQMSSF-SFHVURJKSA-N
MW423.45 g/mol
LogP2.40
Rot. Bonds6

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

4-[6-[[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]amino]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-2-fluorobenzamide (PubChem CID 126701267) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is 4-[6-[[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]amino]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[6-[[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]amino]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-2-fluorobenzamide
PubChem CID126701267
Molecular FormulaC22H22FN5O3
Molecular Weight423.45 g/mol
Exact Mass423.17
IUPAC Name4-[6-[[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]amino]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-2-fluorobenzamide
SMILESNC(=O)c1ccc(-c2nc3cc(N[C@H](C(N)=O)C4CC4)cc4c3n2CCCO4)cc1F
InChIInChI=1S/C22H22FN5O3/c23-15-8-12(4-5-14(15)20(24)29)22-27-16-9-13(26-18(21(25)30)11-2-3-11)10-17-19(16)28(22)6-1-7-31-17/h4-5,8-11,18,26H,1-3,6-7H2,(H2,24,29)(H2,25,30)/t18-/m0/s1
InChIKeyHWILHQBOXQMSSF-SFHVURJKSA-N
XLogP2.40
TPSA125.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[6-[[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]amino]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-2-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]amino]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-2-fluorobenzamide?
The IUPAC name of 4-[6-[[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]amino]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-2-fluorobenzamide (CID 126701267) is 4-[6-[[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]amino]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-2-fluorobenzamide.
What is the SMILES notation for 4-[6-[[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]amino]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-2-fluorobenzamide?
The canonical SMILES for 4-[6-[[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]amino]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-2-fluorobenzamide is NC(=O)c1ccc(-c2nc3cc(N[C@H](C(N)=O)C4CC4)cc4c3n2CCCO4)cc1F.
What is the InChIKey of 4-[6-[[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]amino]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-2-fluorobenzamide?
The InChIKey is HWILHQBOXQMSSF-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22FN5O3/c23-15-8-12(4-5-14(15)20(24)29)22-27-16-9-13(26-18(21(25)30)11-2-3-11)10-17-19(16)28(22)6-1-7-31-17/h4-5,8-11,18,26H,1-3,6-7H2,(H2,24,29)(H2,25,30)/t18-/m0/s1.
What are the key properties of 4-[6-[[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]amino]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-2-fluorobenzamide?
4-[6-[[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]amino]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-2-fluorobenzamide has a molecular weight of 423.45 g/mol, XLogP of 2.40, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]amino]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 126701267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).