8-(1,3-benzoxazol-4-ylamino)-N-[(1R,2S)-2-fluorocyclopropyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide

C19H16FN7O3 — CID 146559980

IUPAC8-(1,3-benzoxazol-4-ylamino)-N-[(1R,2S)-2-fluorocyclopropyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide
SMILESO=C(N[C@@H]1C[C@@H]1F)c1cnn2c3c(c(Nc4cccc5ocnc45)nc12)OCCN3
InChIInChI=1S/C19H16FN7O3/c20-10-6-12(10)25-19(28)9-7-23-27-17(9)26-16(15-18(27)21-4-5-29-15)24-11-2-1-3-13-14(11)22-8-30-13/h1-3,7-8,10,12,21H,4-6H2,(H,24,26)(H,25,28)/t10-,12+/m0/s1
InChIKeyMLWNZMBGLIOCRQ-CMPLNLGQSA-N
MW409.38 g/mol
LogP2.26
Rot. Bonds4

About 8-(1,3-benzoxazol-4-ylamino)-N-[(1R,2S)-2-fluorocyclopropyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide

8-(1,3-benzoxazol-4-ylamino)-N-[(1R,2S)-2-fluorocyclopropyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide (PubChem CID 146559980) has the molecular formula C19H16FN7O3 and a molecular weight of 409.38 g/mol. Its IUPAC name is 8-(1,3-benzoxazol-4-ylamino)-N-[(1R,2S)-2-fluorocyclopropyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide.

Molecular Properties

Compound Name8-(1,3-benzoxazol-4-ylamino)-N-[(1R,2S)-2-fluorocyclopropyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide
PubChem CID146559980
Molecular FormulaC19H16FN7O3
Molecular Weight409.38 g/mol
Exact Mass409.13
IUPAC Name8-(1,3-benzoxazol-4-ylamino)-N-[(1R,2S)-2-fluorocyclopropyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide
SMILESO=C(N[C@@H]1C[C@@H]1F)c1cnn2c3c(c(Nc4cccc5ocnc45)nc12)OCCN3
InChIInChI=1S/C19H16FN7O3/c20-10-6-12(10)25-19(28)9-7-23-27-17(9)26-16(15-18(27)21-4-5-29-15)24-11-2-1-3-13-14(11)22-8-30-13/h1-3,7-8,10,12,21H,4-6H2,(H,24,26)(H,25,28)/t10-,12+/m0/s1
InChIKeyMLWNZMBGLIOCRQ-CMPLNLGQSA-N
XLogP2.26
TPSA118.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 8-(1,3-benzoxazol-4-ylamino)-N-[(1R,2S)-2-fluorocyclopropyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzoxazol-4-ylamino)-N-[(1R,2S)-2-fluorocyclopropyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide?
The IUPAC name of 8-(1,3-benzoxazol-4-ylamino)-N-[(1R,2S)-2-fluorocyclopropyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide (CID 146559980) is 8-(1,3-benzoxazol-4-ylamino)-N-[(1R,2S)-2-fluorocyclopropyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide.
What is the SMILES notation for 8-(1,3-benzoxazol-4-ylamino)-N-[(1R,2S)-2-fluorocyclopropyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide?
The canonical SMILES for 8-(1,3-benzoxazol-4-ylamino)-N-[(1R,2S)-2-fluorocyclopropyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide is O=C(N[C@@H]1C[C@@H]1F)c1cnn2c3c(c(Nc4cccc5ocnc45)nc12)OCCN3.
What is the InChIKey of 8-(1,3-benzoxazol-4-ylamino)-N-[(1R,2S)-2-fluorocyclopropyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide?
The InChIKey is MLWNZMBGLIOCRQ-CMPLNLGQSA-N. The full InChI is InChI=1S/C19H16FN7O3/c20-10-6-12(10)25-19(28)9-7-23-27-17(9)26-16(15-18(27)21-4-5-29-15)24-11-2-1-3-13-14(11)22-8-30-13/h1-3,7-8,10,12,21H,4-6H2,(H,24,26)(H,25,28)/t10-,12+/m0/s1.
What are the key properties of 8-(1,3-benzoxazol-4-ylamino)-N-[(1R,2S)-2-fluorocyclopropyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide?
8-(1,3-benzoxazol-4-ylamino)-N-[(1R,2S)-2-fluorocyclopropyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide has a molecular weight of 409.38 g/mol, XLogP of 2.26, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-benzoxazol-4-ylamino)-N-[(1R,2S)-2-fluorocyclopropyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide is sourced from PubChem (CID 146559980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).