(2S)-2-[[2-[3-fluoro-4-[(Z)-N'-(methylamino)-N-methylidenecarbamimidoyl]phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide

C23H25FN6O3 — CID 134321811

IUPAC(2S)-2-[[2-[3-fluoro-4-[(Z)-N'-(methylamino)-N-methylidenecarbamimidoyl]phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide
SMILESC=N/C(=N\NC)c1ccc(-c2nc3cc(O[C@@H](C)C(N)=O)cc4c3n2CCCCO4)cc1F
InChIInChI=1S/C23H25FN6O3/c1-13(21(25)31)33-15-11-18-20-19(12-15)32-9-5-4-8-30(20)23(28-18)14-6-7-16(17(24)10-14)22(26-2)29-27-3/h6-7,10-13,27H,2,4-5,8-9H2,1,3H3,(H2,25,31)/b29-22-/t13-/m0/s1
InChIKeyYTWXZTMWMZDVPG-XTTVRQQNSA-N
MW452.49 g/mol
LogP2.85
Rot. Bonds6

About (2S)-2-[[2-[3-fluoro-4-[(Z)-N'-(methylamino)-N-methylidenecarbamimidoyl]phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide

(2S)-2-[[2-[3-fluoro-4-[(Z)-N'-(methylamino)-N-methylidenecarbamimidoyl]phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide (PubChem CID 134321811) has the molecular formula C23H25FN6O3 and a molecular weight of 452.49 g/mol. Its IUPAC name is (2S)-2-[[2-[3-fluoro-4-[(Z)-N'-(methylamino)-N-methylidenecarbamimidoyl]phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[3-fluoro-4-[(Z)-N'-(methylamino)-N-methylidenecarbamimidoyl]phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide
PubChem CID134321811
Molecular FormulaC23H25FN6O3
Molecular Weight452.49 g/mol
Exact Mass452.20
IUPAC Name(2S)-2-[[2-[3-fluoro-4-[(Z)-N'-(methylamino)-N-methylidenecarbamimidoyl]phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide
SMILESC=N/C(=N\NC)c1ccc(-c2nc3cc(O[C@@H](C)C(N)=O)cc4c3n2CCCCO4)cc1F
InChIInChI=1S/C23H25FN6O3/c1-13(21(25)31)33-15-11-18-20-19(12-15)32-9-5-4-8-30(20)23(28-18)14-6-7-16(17(24)10-14)22(26-2)29-27-3/h6-7,10-13,27H,2,4-5,8-9H2,1,3H3,(H2,25,31)/b29-22-/t13-/m0/s1
InChIKeyYTWXZTMWMZDVPG-XTTVRQQNSA-N
XLogP2.85
TPSA116.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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
(2R)-2-[[2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide
CID 140945604
(2R)-2-[[2-(2-amino-7-fluoro-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide
CID 126700806
(2S)-2-[[2-(2-amino-7-fluoro-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide
CID 126700807
(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
methyl (2S)-2-[[2-(2-amino-7-fluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]oxy]propanoate
CID 126699759
(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
methyl (2S)-2-[[2-(2-amino-4,7-difluoro-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]propanoate
CID 126701344
(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
(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
6-ethoxy-2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene
CID 126701181
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[3-fluoro-4-[(Z)-N'-(methylamino)-N-methylidenecarbamimidoyl]phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide?
The IUPAC name of (2S)-2-[[2-[3-fluoro-4-[(Z)-N'-(methylamino)-N-methylidenecarbamimidoyl]phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide (CID 134321811) is (2S)-2-[[2-[3-fluoro-4-[(Z)-N'-(methylamino)-N-methylidenecarbamimidoyl]phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide.
What is the SMILES notation for (2S)-2-[[2-[3-fluoro-4-[(Z)-N'-(methylamino)-N-methylidenecarbamimidoyl]phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide?
The canonical SMILES for (2S)-2-[[2-[3-fluoro-4-[(Z)-N'-(methylamino)-N-methylidenecarbamimidoyl]phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide is C=N/C(=N\NC)c1ccc(-c2nc3cc(O[C@@H](C)C(N)=O)cc4c3n2CCCCO4)cc1F.
What is the InChIKey of (2S)-2-[[2-[3-fluoro-4-[(Z)-N'-(methylamino)-N-methylidenecarbamimidoyl]phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide?
The InChIKey is YTWXZTMWMZDVPG-XTTVRQQNSA-N. The full InChI is InChI=1S/C23H25FN6O3/c1-13(21(25)31)33-15-11-18-20-19(12-15)32-9-5-4-8-30(20)23(28-18)14-6-7-16(17(24)10-14)22(26-2)29-27-3/h6-7,10-13,27H,2,4-5,8-9H2,1,3H3,(H2,25,31)/b29-22-/t13-/m0/s1.
What are the key properties of (2S)-2-[[2-[3-fluoro-4-[(Z)-N'-(methylamino)-N-methylidenecarbamimidoyl]phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide?
(2S)-2-[[2-[3-fluoro-4-[(Z)-N'-(methylamino)-N-methylidenecarbamimidoyl]phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide has a molecular weight of 452.49 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[3-fluoro-4-[(Z)-N'-(methylamino)-N-methylidenecarbamimidoyl]phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide is sourced from PubChem (CID 134321811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).