(2R,3S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]-3-fluoropyrrolidine-2-carboxamide

C23H23FN6O3 — CID 126700511

IUPAC(2R,3S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]-3-fluoropyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1[C@@H](F)CCN1c1cc2c3c(c1)nc(-c1ccc4oc(N)nc4c1)n3CCCCO2
InChIInChI=1S/C23H23FN6O3/c24-14-5-7-29(19(14)21(25)31)13-10-16-20-18(11-13)32-8-2-1-6-30(20)22(27-16)12-3-4-17-15(9-12)28-23(26)33-17/h3-4,9-11,14,19H,1-2,5-8H2,(H2,25,31)(H2,26,28)/t14-,19-/m0/s1
InChIKeyPACJCIOSZLJCKC-LIRRHRJNSA-N
MW450.47 g/mol
LogP3.00
Rot. Bonds3

About (2R,3S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]-3-fluoropyrrolidine-2-carboxamide

(2R,3S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]-3-fluoropyrrolidine-2-carboxamide (PubChem CID 126700511) has the molecular formula C23H23FN6O3 and a molecular weight of 450.47 g/mol. Its IUPAC name is (2R,3S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]-3-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]-3-fluoropyrrolidine-2-carboxamide
PubChem CID126700511
Molecular FormulaC23H23FN6O3
Molecular Weight450.47 g/mol
Exact Mass450.18
IUPAC Name(2R,3S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]-3-fluoropyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1[C@@H](F)CCN1c1cc2c3c(c1)nc(-c1ccc4oc(N)nc4c1)n3CCCCO2
InChIInChI=1S/C23H23FN6O3/c24-14-5-7-29(19(14)21(25)31)13-10-16-20-18(11-13)32-8-2-1-6-30(20)22(27-16)12-3-4-17-15(9-12)28-23(26)33-17/h3-4,9-11,14,19H,1-2,5-8H2,(H2,25,31)(H2,26,28)/t14-,19-/m0/s1
InChIKeyPACJCIOSZLJCKC-LIRRHRJNSA-N
XLogP3.00
TPSA125.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R,3S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]-3-fluoropyrrolidine-2-carboxamide with MolForge

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Related Compounds

methyl (2R,3S)-1-[2-[2-[bis[(4-methoxyphenyl)methyl]amino]-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]-3-fluoropyrrolidine-2-carboxylate
CID 126700953
5-[6-(cyclopropylmethoxy)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-2-yl]-1,3-benzoxazol-2-amine
CID 155032378
(2R)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]propanamide
CID 126700663
(2S)-1-[2-(2-amino-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]pyrrolidine-2-carboxamide
CID 126699960
5-(6-propoxy-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)-1,3-benzoxazol-2-amine
CID 155032489
2-[4-[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrazol-1-yl]-3-methoxy-2-methylpropanoic acid
CID 126700606
(2S)-2-[[2-(2-amino-7-fluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]-methylamino]propanamide
CID 126699980
(2S)-2-[[2-(3-amino-1,2,4-benzotriazin-7-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide
CID 126699994
(2S)-2-[[2-(2-amino-7-fluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]butanamide
CID 126701032
(2S)-2-[[2-(2-amino-[1,3]oxazolo[4,5-b]pyridin-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]oxy]propanamide
CID 126699982
(2S)-3-[2-(1,3-benzodioxol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]-2-cyclopropylpropanamide
CID 159860941
3-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]benzamide
CID 155032603

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]-3-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2R,3S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]-3-fluoropyrrolidine-2-carboxamide (CID 126700511) is (2R,3S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]-3-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,3S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]-3-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2R,3S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]-3-fluoropyrrolidine-2-carboxamide is NC(=O)[C@@H]1[C@@H](F)CCN1c1cc2c3c(c1)nc(-c1ccc4oc(N)nc4c1)n3CCCCO2.
What is the InChIKey of (2R,3S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]-3-fluoropyrrolidine-2-carboxamide?
The InChIKey is PACJCIOSZLJCKC-LIRRHRJNSA-N. The full InChI is InChI=1S/C23H23FN6O3/c24-14-5-7-29(19(14)21(25)31)13-10-16-20-18(11-13)32-8-2-1-6-30(20)22(27-16)12-3-4-17-15(9-12)28-23(26)33-17/h3-4,9-11,14,19H,1-2,5-8H2,(H2,25,31)(H2,26,28)/t14-,19-/m0/s1.
What are the key properties of (2R,3S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]-3-fluoropyrrolidine-2-carboxamide?
(2R,3S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]-3-fluoropyrrolidine-2-carboxamide has a molecular weight of 450.47 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]-3-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126700511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).